2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

C12H11BrFNO3 — CID 119185191

IUPAC2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H11BrFNO3/c13-9-2-1-6(3-10(9)14)5-15-11(16)7-4-8(7)12(17)18/h1-3,7-8H,4-5H2,(H,15,16)(H,17,18)
InChIKeyZPGANOZWYWYSGQ-UHFFFAOYSA-N
MW316.13 g/mol
LogP1.93
Rot. Bonds4

About 2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 119185191) has the molecular formula C12H11BrFNO3 and a molecular weight of 316.13 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID119185191
Molecular FormulaC12H11BrFNO3
Molecular Weight316.13 g/mol
Exact Mass314.99
IUPAC Name2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C12H11BrFNO3/c13-9-2-1-6(3-10(9)14)5-15-11(16)7-4-8(7)12(17)18/h1-3,7-8H,4-5H2,(H,15,16)(H,17,18)
InChIKeyZPGANOZWYWYSGQ-UHFFFAOYSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792836
2-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791872
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
2-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975161
3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81441131
1-[(4-bromo-3-fluorophenyl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122001837
(3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120928577
cis-(1S,2R)-2-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 676939
2-[(4-cyanophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54936404
trans-(1S,2S)-2-[[4-(methoxymethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131684
3-amino-N-[(4-bromo-3-fluorophenyl)methyl]propanamide
CID 119307685
N-[(4-bromo-3-fluorophenyl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 86868026

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 119185191) is 2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)NCc1ccc(Br)c(F)c1.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZPGANOZWYWYSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO3/c13-9-2-1-6(3-10(9)14)5-15-11(16)7-4-8(7)12(17)18/h1-3,7-8H,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 316.13 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119185191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).