benzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate

C18H17BrFNO2 — CID 169472805

IUPACbenzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate
SMILESCc1ccc(F)c(C=CCNC(=O)OCc2ccccc2)c1Br
InChIInChI=1S/C18H17BrFNO2/c1-13-9-10-16(20)15(17(13)19)8-5-11-21-18(22)23-12-14-6-3-2-4-7-14/h2-10H,11-12H2,1H3,(H,21,22)
InChIKeyGZMDYYSPHUXAFR-UHFFFAOYSA-N
MW378.24 g/mol
LogP4.84
Rot. Bonds5

About benzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate

benzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate (PubChem CID 169472805) has the molecular formula C18H17BrFNO2 and a molecular weight of 378.24 g/mol. Its IUPAC name is benzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate
PubChem CID169472805
Molecular FormulaC18H17BrFNO2
Molecular Weight378.24 g/mol
Exact Mass377.04
IUPAC Namebenzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate
SMILESCc1ccc(F)c(C=CCNC(=O)OCc2ccccc2)c1Br
InChIInChI=1S/C18H17BrFNO2/c1-13-9-10-16(20)15(17(13)19)8-5-11-21-18(22)23-12-14-6-3-2-4-7-14/h2-10H,11-12H2,1H3,(H,21,22)
InChIKeyGZMDYYSPHUXAFR-UHFFFAOYSA-N
XLogP4.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl N-[3-(2-fluoro-6-methylphenyl)prop-2-enyl]carbamate
CID 169471121
benzyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472662
benzyl N-[3-(4-methoxy-2,6-dimethylphenyl)prop-2-enyl]carbamate
CID 169471931
benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472663
benzyl N-[3-(4-fluoronaphthalen-1-yl)prop-2-enyl]carbamate
CID 169472312
benzyl N-[3-(4-amino-2,5-dimethylphenyl)prop-2-enyl]carbamate
CID 169471640
benzyl N-[3-(5-amino-2-methylphenyl)prop-2-enyl]carbamate
CID 169471314
benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170495136
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[3-(2,4-difluorophenyl)prop-2-enyl]carbamate
CID 169471158
2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472166
benzyl N-[4-(2-fluoro-6-hydroxyphenyl)but-3-enyl]carbamate
CID 170493624

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate (CID 169472805) is benzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate is Cc1ccc(F)c(C=CCNC(=O)OCc2ccccc2)c1Br.
What is the InChIKey of benzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate?
The InChIKey is GZMDYYSPHUXAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO2/c1-13-9-10-16(20)15(17(13)19)8-5-11-21-18(22)23-12-14-6-3-2-4-7-14/h2-10H,11-12H2,1H3,(H,21,22).
What are the key properties of benzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate?
benzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate has a molecular weight of 378.24 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).