1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid

C13H16FNO2 — CID 117114309

IUPAC1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid
SMILESCN(C)c1c(F)cccc1C1(C(=O)O)CCC1
InChIInChI=1S/C13H16FNO2/c1-15(2)11-9(5-3-6-10(11)14)13(12(16)17)7-4-8-13/h3,5-6H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyPKIOESPHZPYFMJ-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.40
Rot. Bonds3

About 1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid

1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid (PubChem CID 117114309) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid
PubChem CID117114309
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid
SMILESCN(C)c1c(F)cccc1C1(C(=O)O)CCC1
InChIInChI=1S/C13H16FNO2/c1-15(2)11-9(5-3-6-10(11)14)13(12(16)17)7-4-8-13/h3,5-6H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyPKIOESPHZPYFMJ-UHFFFAOYSA-N
XLogP2.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-fluoro-2-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117490420
1-[2-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361937
1-[2-(dimethylamino)phenyl]cyclopentane-1-carboxylic acid
CID 82620047
1-[3-fluoro-2-(fluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117388729
1-(4-fluoro-2,3-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 117388602
2-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-N,N-dimethylaniline
CID 117118396
1-(4-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 83412485
1-(2,5-difluoro-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117357150
1-acetyl-4-(2-fluorophenyl)piperidine-4-carboxylic acid
CID 82304051
1-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 82618262
1-(2-iodophenyl)cyclobutane-1-carboxylic acid
CID 86712326
1-[3-chloro-2-(1-fluoroethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117395054

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid (CID 117114309) is 1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid is CN(C)c1c(F)cccc1C1(C(=O)O)CCC1.
What is the InChIKey of 1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid?
The InChIKey is PKIOESPHZPYFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-15(2)11-9(5-3-6-10(11)14)13(12(16)17)7-4-8-13/h3,5-6H,4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid?
1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid has a molecular weight of 237.27 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-3-fluorophenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117114309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).