2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid

C15H17BrFNO3 — CID 120977411

IUPAC2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCC(Cc1ccc(F)c(Br)c1)NC(=O)C1CCC1C(=O)O
InChIInChI=1S/C15H17BrFNO3/c1-8(6-9-2-5-13(17)12(16)7-9)18-14(19)10-3-4-11(10)15(20)21/h2,5,7-8,10-11H,3-4,6H2,1H3,(H,18,19)(H,20,21)
InChIKeyQKFIHRPVYSHBCR-UHFFFAOYSA-N
MW358.21 g/mol
LogP2.75
Rot. Bonds5

About 2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid

2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120977411) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120977411
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCC(Cc1ccc(F)c(Br)c1)NC(=O)C1CCC1C(=O)O
InChIInChI=1S/C15H17BrFNO3/c1-8(6-9-2-5-13(17)12(16)7-9)18-14(19)10-3-4-11(10)15(20)21/h2,5,7-8,10-11H,3-4,6H2,1H3,(H,18,19)(H,20,21)
InChIKeyQKFIHRPVYSHBCR-UHFFFAOYSA-N
XLogP2.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-bromophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975257
3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119814216
N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]piperidine-2-carboxamide
CID 119341100
2-[1-(4-bromophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54867930
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]acetamide
CID 119814233
2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81013569
1-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]cyclopentane-1-carboxamide
CID 119341116
3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]butanamide;hydrochloride
CID 119814244
cis-(1S,2R)-2-[1-(3-chlorophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114091892
trans-(1R,2R)-2-[[(2R)-1-(6-methoxynaphthalen-2-yl)propan-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 167774325
7-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]heptanamide;hydrochloride
CID 119814208
3-amino-N-[1-(3-bromo-4-fluorophenyl)propan-2-yl]-3-phenylpropanamide;hydrochloride
CID 119952337

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid (CID 120977411) is 2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid is CC(Cc1ccc(F)c(Br)c1)NC(=O)C1CCC1C(=O)O.
What is the InChIKey of 2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is QKFIHRPVYSHBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-8(6-9-2-5-13(17)12(16)7-9)18-14(19)10-3-4-11(10)15(20)21/h2,5,7-8,10-11H,3-4,6H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid?
2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 358.21 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-fluorophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120977411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).