tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate

C14H17F3N2O4 — CID 140992094

IUPACtert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1CNCC(F)(F)F
InChIInChI=1S/C14H17F3N2O4/c1-13(2,3)23-12(20)11-5-4-10(19(21)22)6-9(11)7-18-8-14(15,16)17/h4-6,18H,7-8H2,1-3H3
InChIKeyLBWYWURXULTCJO-UHFFFAOYSA-N
MW334.29 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate

tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate (PubChem CID 140992094) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate
PubChem CID140992094
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Nametert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1CNCC(F)(F)F
InChIInChI=1S/C14H17F3N2O4/c1-13(2,3)23-12(20)11-5-4-10(19(21)22)6-9(11)7-18-8-14(15,16)17/h4-6,18H,7-8H2,1-3H3
InChIKeyLBWYWURXULTCJO-UHFFFAOYSA-N
XLogP3.20
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 16189275
Ethyl 4-(ethylamino)-3-nitrobenzoate
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CID 2223018
[3-(Tert-butylamino)-2-hydroxypropyl] 2-methyl-4-nitrobenzoate
CID 13231032
2-(Pentan-3-ylamino)ethyl 4-nitrobenzoate
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Ethanol, 2-(alpha-methyl-m-trifluoromethylphenethylamino)-, p-nitrobenzoate
CID 52725
Ethyl 4-[3-(4-nitrophenyl)propylamino]benzoate
CID 44278628
Ethyl 4-{[(3-nitrophenyl)methyl]amino}benzoate
CID 308679
Ethyl 4-(pentylamino)-3-nitrobenzoate
CID 57167833
Methyl 4-[(2-methylpropyl)amino]-3-nitrobenzoate
CID 67334709
1-[(2-Methylpropan-2-yl)oxycarbonylamino]ethyl 4-nitrobenzoate
CID 44286724
[(2-Methylpropan-2-yl)oxycarbonylamino]methyl 4-nitrobenzoate
CID 44287054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate?
The IUPAC name of tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate (CID 140992094) is tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate.
What is the SMILES notation for tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate?
The canonical SMILES for tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate is CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1CNCC(F)(F)F.
What is the InChIKey of tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate?
The InChIKey is LBWYWURXULTCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-13(2,3)23-12(20)11-5-4-10(19(21)22)6-9(11)7-18-8-14(15,16)17/h4-6,18H,7-8H2,1-3H3.
What are the key properties of tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate?
tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate has a molecular weight of 334.29 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-nitro-2-[(2,2,2-trifluoroethylamino)methyl]benzoate is sourced from PubChem (CID 140992094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).