tert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine

C93H33F6N3O6 — CID 160946555

IUPACtert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)OC(=O)CCC(F)(F)C(F)c1cccc([N+](=O)[O-])c1.NCC(F)(F)C(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C35H4.C34H2.C15H18F3NO4.C9H9F3N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-14(2,3)23-12(20)7-8-15(17,18)13(16)10-5-4-6-11(9-10)19(21)22;10-8(9(11,12)5-13)6-2-1-3-7(4-6)14(15)16/h1H,2H3;1-2H;4-6,9,13H,7-8H2,1-3H3;1-4,8H,5,13H2
InChIKeySVEPPVKAWSMERS-UHFFFAOYSA-N
MW1402.29 g/mol
LogP7.56
Rot. Bonds10

About tert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine

tert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine (PubChem CID 160946555) has the molecular formula C93H33F6N3O6 and a molecular weight of 1402.29 g/mol. Its IUPAC name is tert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine.

Molecular Properties

Compound Nametert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine
PubChem CID160946555
Molecular FormulaC93H33F6N3O6
Molecular Weight1402.29 g/mol
Exact Mass1401.23
IUPAC Nametert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)OC(=O)CCC(F)(F)C(F)c1cccc([N+](=O)[O-])c1.NCC(F)(F)C(F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C35H4.C34H2.C15H18F3NO4.C9H9F3N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-14(2,3)23-12(20)7-8-15(17,18)13(16)10-5-4-6-11(9-10)19(21)22;10-8(9(11,12)5-13)6-2-1-3-7(4-6)14(15)16/h1H,2H3;1-2H;4-6,9,13H,7-8H2,1-3H3;1-4,8H,5,13H2
InChIKeySVEPPVKAWSMERS-UHFFFAOYSA-N
XLogP7.56
TPSA138.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001402.29
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine with MolForge

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Related Compounds

ethyl 2,2-difluoro-3-hydroxy-3-(3-nitrophenyl)propanoate;ethyl 2,2,3-trifluoro-3-(3-nitrophenyl)propanoate;nonacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecayne;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne
CID 162091490
tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
CID 175061455
methyl 2-(3-nitrophenyl)pent-4-ynoate
CID 10059859
chloromethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 165440771
tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
CID 103700022
tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
CID 103716878
tert-butyl (4S)-6-(2-amino-5-nitrophenyl)-4-methyl-5-sulfanylidenehexanoate
CID 146799252
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(3-nitrophenyl)acetate
CID 102471394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine?
The IUPAC name of tert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine (CID 160946555) is tert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine.
What is the SMILES notation for tert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine?
The canonical SMILES for tert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)OC(=O)CCC(F)(F)C(F)c1cccc([N+](=O)[O-])c1.NCC(F)(F)C(F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine?
The InChIKey is SVEPPVKAWSMERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H4.C34H2.C15H18F3NO4.C9H9F3N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-14(2,3)23-12(20)7-8-15(17,18)13(16)10-5-4-6-11(9-10)19(21)22;10-8(9(11,12)5-13)6-2-1-3-7(4-6)14(15)16/h1H,2H3;1-2H;4-6,9,13H,7-8H2,1-3H3;1-4,8H,5,13H2.
What are the key properties of tert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine?
tert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine has a molecular weight of 1402.29 g/mol, XLogP of 7.56, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4,5-trifluoro-5-(3-nitrophenyl)pentanoate;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,3-trifluoro-3-(3-nitrophenyl)propan-1-amine is sourced from PubChem (CID 160946555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).