3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate

C29H16F34N2O4 — CID 102261287

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1NC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H16F34N2O4/c1-9-2-3-10(64-12(66)68-6-4-14(30,31)16(34,35)18(38,39)20(42,43)22(46,47)24(50,51)26(54,55)28(58,59)60)8-11(9)65-13(67)69-7-5-15(32,33)17(36,37)19(40,41)21(44,45)23(48,49)25(52,53)27(56,57)29(61,62)63/h2-3,8H,4-7H2,1H3,(H,64,66)(H,65,67)
InChIKeyWXFBMNOVXVBRPY-UHFFFAOYSA-N
MW1102.39 g/mol
LogP13.89
Rot. Bonds20

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate (PubChem CID 102261287) has the molecular formula C29H16F34N2O4 and a molecular weight of 1102.39 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate
PubChem CID102261287
Molecular FormulaC29H16F34N2O4
Molecular Weight1102.39 g/mol
Exact Mass1102.06
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1NC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H16F34N2O4/c1-9-2-3-10(64-12(66)68-6-4-14(30,31)16(34,35)18(38,39)20(42,43)22(46,47)24(50,51)26(54,55)28(58,59)60)8-11(9)65-13(67)69-7-5-15(32,33)17(36,37)19(40,41)21(44,45)23(48,49)25(52,53)27(56,57)29(61,62)63/h2-3,8H,4-7H2,1H3,(H,64,66)(H,65,67)
InChIKeyWXFBMNOVXVBRPY-UHFFFAOYSA-N
XLogP13.89
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001102.39
LogP ≤ 513.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate with MolForge

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Related Compounds

[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butyl] N-[2-methyl-5-[[3,3,4,4-tetrafluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)butoxy]carbonylamino]phenyl]carbamate
CID 154181812
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
2-azidoethyl N-[3-(2-azidoethoxycarbonylamino)-4-methylphenyl]carbamate
CID 90222016
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-aminocarbamate
CID 177125212
[(Z)-octadec-9-enyl] N-[5-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]ethoxycarbonylamino]-2-methylphenyl]carbamate
CID 20836334
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-ethylcarbamate
CID 173413650
2-O,4-O-bis(2-hydroxybutyl) 1-O,5-O-dipropyl benzene-1,2,4,5-tetracarboxylate;propyl N-[2-methyl-5-(propoxycarbonylamino)phenyl]carbamate
CID 159322744
2-[[5-[2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethoxycarbonylamino]-2-methylphenyl]carbamoyloxy]propyl 2-methylprop-2-enoate
CID 3017840
2-[[3-(3,3-dimethylbutoxycarbonylamino)-4-methylphenyl]carbamoyloxy]propyl 2-[3-[2-(3,3-dimethylbutoxy)-2-oxoethyl]-4-methylphenyl]acetate
CID 164956363
[2-[[2-methyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]phenyl]carbamoyloxymethyl]-5-oxo-2-(prop-2-enoyloxymethyl)hept-6-enyl] prop-2-enoate
CID 155621806
(3-methyloxetan-3-yl)methyl N-[2-methyl-5-[(3-methyloxetan-3-yl)methoxycarbonylamino]phenyl]carbamate
CID 139809079
[(2R)-2-[[2-methyl-5-[4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]butoxycarbonylamino]phenyl]carbamoyloxy]propyl] 2-methylprop-2-enoate
CID 99710715

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate (CID 102261287) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate is Cc1ccc(NC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1NC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate?
The InChIKey is WXFBMNOVXVBRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F34N2O4/c1-9-2-3-10(64-12(66)68-6-4-14(30,31)16(34,35)18(38,39)20(42,43)22(46,47)24(50,51)26(54,55)28(58,59)60)8-11(9)65-13(67)69-7-5-15(32,33)17(36,37)19(40,41)21(44,45)23(48,49)25(52,53)27(56,57)29(61,62)63/h2-3,8H,4-7H2,1H3,(H,64,66)(H,65,67).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate has a molecular weight of 1102.39 g/mol, XLogP of 13.89, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate is sourced from PubChem (CID 102261287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).