benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate

C17H15BrFNO2 — CID 169472663

IUPACbenzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc(Br)cc1F)OCc1ccccc1
InChIInChI=1S/C17H15BrFNO2/c18-15-9-8-14(16(19)11-15)7-4-10-20-17(21)22-12-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,20,21)
InChIKeySSZFUOTYMGJQGU-UHFFFAOYSA-N
MW364.21 g/mol
LogP4.53
Rot. Bonds5

About benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate

benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate (PubChem CID 169472663) has the molecular formula C17H15BrFNO2 and a molecular weight of 364.21 g/mol. Its IUPAC name is benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate
PubChem CID169472663
Molecular FormulaC17H15BrFNO2
Molecular Weight364.21 g/mol
Exact Mass363.03
IUPAC Namebenzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc(Br)cc1F)OCc1ccccc1
InChIInChI=1S/C17H15BrFNO2/c18-15-9-8-14(16(19)11-15)7-4-10-20-17(21)22-12-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,20,21)
InChIKeySSZFUOTYMGJQGU-UHFFFAOYSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472662
benzyl N-[3-(2,4-difluorophenyl)prop-2-enyl]carbamate
CID 169471158
benzyl N-[3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471497
2-[3-fluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]acetic acid
CID 169472126
benzyl N-[3-(4-fluoronaphthalen-1-yl)prop-2-enyl]carbamate
CID 169472312
benzyl N-[3-(5-bromo-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169472989
benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169472876
benzyl N-[3-[4-fluoro-2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471475
benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate
CID 169471287
benzyl N-[3-(4-bromothiophen-3-yl)prop-2-enyl]carbamate
CID 169472998
5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471866
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate (CID 169472663) is benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate is O=C(NCC=Cc1ccc(Br)cc1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate?
The InChIKey is SSZFUOTYMGJQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO2/c18-15-9-8-14(16(19)11-15)7-4-10-20-17(21)22-12-13-5-2-1-3-6-13/h1-9,11H,10,12H2,(H,20,21).
What are the key properties of benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate?
benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate has a molecular weight of 364.21 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).