benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate

C23H22F3NO3 — CID 158691990

IUPACbenzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate
SMILESO=C(CCC#Cc1ccccc1C(F)(F)F)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)21-15-7-5-12-19(21)11-4-6-13-20(28)14-8-16-27-22(29)30-17-18-9-2-1-3-10-18/h1-3,5,7,9-10,12,15H,6,8,13-14,16-17H2,(H,27,29)
InChIKeyIGLVDNBVRBVNLS-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.11
Rot. Bonds8

About benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate

benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate (PubChem CID 158691990) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate
PubChem CID158691990
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Namebenzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate
SMILESO=C(CCC#Cc1ccccc1C(F)(F)F)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)21-15-7-5-12-19(21)11-4-6-13-20(28)14-8-16-27-22(29)30-17-18-9-2-1-3-10-18/h1-3,5,7,9-10,12,15H,6,8,13-14,16-17H2,(H,27,29)
InChIKeyIGLVDNBVRBVNLS-UHFFFAOYSA-N
XLogP5.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463044
benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463173
benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate
CID 170462925
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-[5-hydroxy-2-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate
CID 170463370
benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463035
benzyl N-[4-(4-amino-2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170462598
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462977
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[4-(2-carbamothioylphenyl)but-3-ynyl]carbamate
CID 170462528

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate?
The IUPAC name of benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate (CID 158691990) is benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate is O=C(CCC#Cc1ccccc1C(F)(F)F)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate?
The InChIKey is IGLVDNBVRBVNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c24-23(25,26)21-15-7-5-12-19(21)11-4-6-13-20(28)14-8-16-27-22(29)30-17-18-9-2-1-3-10-18/h1-3,5,7,9-10,12,15H,6,8,13-14,16-17H2,(H,27,29).
What are the key properties of benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate?
benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate has a molecular weight of 417.43 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate is sourced from PubChem (CID 158691990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).