2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid

C13H11BrF3NO3 — CID 120974356

IUPAC2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H11BrF3NO3/c14-10-4-1-6(5-9(10)13(15,16)17)18-11(19)7-2-3-8(7)12(20)21/h1,4-5,7-8H,2-3H2,(H,18,19)(H,20,21)
InChIKeyYZRCBMGIRFDAIV-UHFFFAOYSA-N
MW366.13 g/mol
LogP3.52
Rot. Bonds3

About 2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid

2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120974356) has the molecular formula C13H11BrF3NO3 and a molecular weight of 366.13 g/mol. Its IUPAC name is 2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120974356
Molecular FormulaC13H11BrF3NO3
Molecular Weight366.13 g/mol
Exact Mass364.99
IUPAC Name2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H11BrF3NO3/c14-10-4-1-6(5-9(10)13(15,16)17)18-11(19)7-2-3-8(7)12(20)21/h1,4-5,7-8H,2-3H2,(H,18,19)(H,20,21)
InChIKeyYZRCBMGIRFDAIV-UHFFFAOYSA-N
XLogP3.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 8919754
2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
CID 103254014
2-[(4-bromo-3-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 65436092
cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 155955537
cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114093284
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyclopropylurea
CID 115575186
(3R)-N-[4-bromo-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 81123334
5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 60699581
cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93320575
2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107618657
N-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 13411359
(4aS,8R,8aS)-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisochromene-8-carboxamide
CID 45255120

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (CID 120974356) is 2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is YZRCBMGIRFDAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO3/c14-10-4-1-6(5-9(10)13(15,16)17)18-11(19)7-2-3-8(7)12(20)21/h1,4-5,7-8H,2-3H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 366.13 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120974356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).