benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate

C19H19FN2O2 — CID 170462543

IUPACbenzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate
SMILESCc1c(N)ccc(C#CCCNC(=O)OCc2ccccc2)c1F
InChIInChI=1S/C19H19FN2O2/c1-14-17(21)11-10-16(18(14)20)9-5-6-12-22-19(23)24-13-15-7-3-2-4-8-15/h2-4,7-8,10-11H,6,12-13,21H2,1H3,(H,22,23)
InChIKeyXZBHVJOAPAZVIR-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.38
Rot. Bonds4

About benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate

benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate (PubChem CID 170462543) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate
PubChem CID170462543
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Namebenzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate
SMILESCc1c(N)ccc(C#CCCNC(=O)OCc2ccccc2)c1F
InChIInChI=1S/C19H19FN2O2/c1-14-17(21)11-10-16(18(14)20)9-5-6-12-22-19(23)24-13-15-7-3-2-4-8-15/h2-4,7-8,10-11H,6,12-13,21H2,1H3,(H,22,23)
InChIKeyXZBHVJOAPAZVIR-UHFFFAOYSA-N
XLogP3.38
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.38
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-(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-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-ynyl]carbamate
CID 170463044
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
benzyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170462112
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate
CID 170462581
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate
CID 170462544
benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170461917
benzyl N-[4-(2-fluoro-4-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170463203

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate (CID 170462543) is benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate is Cc1c(N)ccc(C#CCCNC(=O)OCc2ccccc2)c1F.
What is the InChIKey of benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate?
The InChIKey is XZBHVJOAPAZVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-14-17(21)11-10-16(18(14)20)9-5-6-12-22-19(23)24-13-15-7-3-2-4-8-15/h2-4,7-8,10-11H,6,12-13,21H2,1H3,(H,22,23).
What are the key properties of benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate has a molecular weight of 326.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).