1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid

C14H17F2NO2 — CID 117114177

IUPAC1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid
SMILESCN(C)c1cc(C2(C(=O)O)CCCC2)cc(F)c1F
InChIInChI=1S/C14H17F2NO2/c1-17(2)11-8-9(7-10(15)12(11)16)14(13(18)19)5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H,18,19)
InChIKeyQEGAWTSWAHDEMZ-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.93
Rot. Bonds3

About 1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid

1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid (PubChem CID 117114177) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid
PubChem CID117114177
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid
SMILESCN(C)c1cc(C2(C(=O)O)CCCC2)cc(F)c1F
InChIInChI=1S/C14H17F2NO2/c1-17(2)11-8-9(7-10(15)12(11)16)14(13(18)19)5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H,18,19)
InChIKeyQEGAWTSWAHDEMZ-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-difluoro-4-hydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117393695
1-[3-(dimethylamino)-4,5-dimethylphenyl]cyclopentane-1-carboxylic acid
CID 117114182
5-(1-aminocyclopentyl)-2,3-difluoro-N,N-dimethylaniline
CID 117112812
5-(1-carboxycyclohexyl)-3-fluoro-2-hydroxybenzoic acid
CID 117453420
1-(3-amino-4,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 117112290
1-[2-(dimethylamino)phenyl]cyclopentane-1-carboxylic acid
CID 82620047
1-(3-fluoro-4-hydroxy-5-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117352802
1-(3,4-difluoro-5-nitrophenyl)cyclobutane-1-carboxylic acid
CID 117395684
1-(3-fluoro-4-hydroxyphenyl)cyclopentane-1-carboxylic acid
CID 82617664
1-(3-fluoro-4-hydroxy-5-methoxycarbonylphenyl)cyclobutane-1-carboxylic acid
CID 117423995
1-(4-bromo-3,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 84811106
1-(3,4,5-trimethylphenyl)cyclopentane-1-carboxylic acid
CID 117336685

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid (CID 117114177) is 1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid is CN(C)c1cc(C2(C(=O)O)CCCC2)cc(F)c1F.
What is the InChIKey of 1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid?
The InChIKey is QEGAWTSWAHDEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-17(2)11-8-9(7-10(15)12(11)16)14(13(18)19)5-3-4-6-14/h7-8H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid?
1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid has a molecular weight of 269.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-4,5-difluorophenyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117114177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).