benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate

C19H17F3N2O2 — CID 170463173

IUPACbenzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESNc1ccc(C(F)(F)F)c(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H17F3N2O2/c20-19(21,22)17-10-9-16(23)12-15(17)8-4-5-11-24-18(25)26-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,5,11,13,23H2,(H,24,25)
InChIKeyDCXRZBLIXCYXJD-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.96
Rot. Bonds4

About benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate

benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate (PubChem CID 170463173) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
PubChem CID170463173
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Namebenzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
SMILESNc1ccc(C(F)(F)F)c(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H17F3N2O2/c20-19(21,22)17-10-9-16(23)12-15(17)8-4-5-11-24-18(25)26-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,5,11,13,23H2,(H,24,25)
InChIKeyDCXRZBLIXCYXJD-UHFFFAOYSA-N
XLogP3.96
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-[3-amino-5-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463172
benzyl N-[4-[4-chloro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463035
benzyl N-[4-oxo-8-[2-(trifluoromethyl)phenyl]oct-7-ynyl]carbamate
CID 158691990
benzyl N-[4-(4-amino-2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170462598
4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462977
benzyl N-[4-[3-(trifluoromethyl)-2-pyridinyl]but-3-ynyl]carbamate
CID 170462925
benzyl N-[4-[5-hydroxy-2-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate
CID 170463370
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-[2-(2-aminoethyl)phenyl]but-3-ynyl]carbamate
CID 170462576

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate (CID 170463173) is benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate is Nc1ccc(C(F)(F)F)c(C#CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
The InChIKey is DCXRZBLIXCYXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c20-19(21,22)17-10-9-16(23)12-15(17)8-4-5-11-24-18(25)26-13-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,5,11,13,23H2,(H,24,25).
What are the key properties of benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate?
benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate has a molecular weight of 362.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[5-amino-2-(trifluoromethyl)phenyl]but-3-ynyl]carbamate is sourced from PubChem (CID 170463173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).