1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

C13H14BrFN2O3 — CID 107593195

IUPAC1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(F)c(Br)cc1NC(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C13H14BrFN2O3/c1-7-4-9(15)8(14)5-10(7)17-12(20)16-6-13(2-3-13)11(18)19/h4-5H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLJHFCLIKVCFEMV-UHFFFAOYSA-N
MW345.17 g/mol
LogP2.88
Rot. Bonds4

About 1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 107593195) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is 1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID107593195
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC Name1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(F)c(Br)cc1NC(=O)NCC1(C(=O)O)CC1
InChIInChI=1S/C13H14BrFN2O3/c1-7-4-9(15)8(14)5-10(7)17-12(20)16-6-13(2-3-13)11(18)19/h4-5H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLJHFCLIKVCFEMV-UHFFFAOYSA-N
XLogP2.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-4-fluoro-2-methylphenyl)-3-propylurea
CID 103274772
1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312396
1-[[(2,4-difluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450080
5-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]pentanoic acid
CID 107593189
1-[[(2-bromo-5-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312626
1-[[(2-bromo-5-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 107628973
1-(aminomethyl)-N-(5-bromo-4-fluoro-2-methylphenyl)cycloheptane-1-carboxamide
CID 107592153
1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea
CID 161143801
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)acetamide
CID 107591747
(2S)-2-[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107593230
1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107791928
1-[[(2-bromo-4,6-dimethylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446980

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (CID 107593195) is 1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is Cc1cc(F)c(Br)cc1NC(=O)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is LJHFCLIKVCFEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c1-7-4-9(15)8(14)5-10(7)17-12(20)16-6-13(2-3-13)11(18)19/h4-5H,2-3,6H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 345.17 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107593195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).