2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid

C12H13ClFNO2 — CID 103248806

IUPAC2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFNO2/c13-9-5-7(1-3-10(9)14)6-15-11-4-2-8(11)12(16)17/h1,3,5,8,11,15H,2,4,6H2,(H,16,17)
InChIKeyHUSMUKLPURFMKQ-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.43
Rot. Bonds4

About 2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid

2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid (PubChem CID 103248806) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid
PubChem CID103248806
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H13ClFNO2/c13-9-5-7(1-3-10(9)14)6-15-11-4-2-8(11)12(16)17/h1,3,5,8,11,15H,2,4,6H2,(H,16,17)
InChIKeyHUSMUKLPURFMKQ-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81157197
4-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81155541
2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 62537256
2-[2-(4-chlorophenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103247072
4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240770
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylcycloheptan-1-amine
CID 81145754
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylthiolan-3-amine
CID 102671917
2-[(3-chloro-4-fluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 103042286
N-[(3-chloro-4-fluorophenyl)methyl]-2-methoxycyclopentan-1-amine
CID 81144626
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylpiperidin-4-amine
CID 81144619
3-[(3-chloro-4-fluorophenyl)methylamino]piperidine-2,6-dione
CID 81146324
N-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006866

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid (CID 103248806) is 2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is HUSMUKLPURFMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c13-9-5-7(1-3-10(9)14)6-15-11-4-2-8(11)12(16)17/h1,3,5,8,11,15H,2,4,6H2,(H,16,17).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid?
2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 257.69 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103248806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).