benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate

C19H15ClF3NO2 — CID 170463035

IUPACbenzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Cl)c(C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C19H15ClF3NO2/c20-17-10-9-14(12-16(17)19(21,22)23)6-4-5-11-24-18(25)26-13-15-7-2-1-3-8-15/h1-3,7-10,12H,5,11,13H2,(H,24,25)
InChIKeyAFMYBJWGHDPWOT-UHFFFAOYSA-N
MW381.78 g/mol
LogP5.03
Rot. Bonds4

About benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate

benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate (PubChem CID 170463035) has the molecular formula C19H15ClF3NO2 and a molecular weight of 381.78 g/mol. Its IUPAC name is benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
PubChem CID170463035
Molecular FormulaC19H15ClF3NO2
Molecular Weight381.78 g/mol
Exact Mass381.07
IUPAC Namebenzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1ccc(Cl)c(C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C19H15ClF3NO2/c20-17-10-9-14(12-16(17)19(21,22)23)6-4-5-11-24-18(25)26-13-15-7-2-1-3-8-15/h1-3,7-10,12H,5,11,13H2,(H,24,25)
InChIKeyAFMYBJWGHDPWOT-UHFFFAOYSA-N
XLogP5.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.78
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463173
benzyl N-[4-[3-amino-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463172
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463044
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate
CID 170462925
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-(4-hydrazinylphenyl)but-3-ynyl]carbamate
CID 170462198
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462116
benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate
CID 170462709

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate (CID 170463035) is benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate is O=C(NCCC#Cc1ccc(Cl)c(C(F)(F)F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The InChIKey is AFMYBJWGHDPWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3NO2/c20-17-10-9-14(12-16(17)19(21,22)23)6-4-5-11-24-18(25)26-13-15-7-2-1-3-8-15/h1-3,7-10,12H,5,11,13H2,(H,24,25).
What are the key properties of benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate has a molecular weight of 381.78 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170463035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).