3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid

C9H13F2NO3 — CID 103551037

IUPAC3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCC(F)F)C1
InChIInChI=1S/C9H13F2NO3/c10-7(11)4-12-8(13)5-1-2-6(3-5)9(14)15/h5-7H,1-4H2,(H,12,13)(H,14,15)
InChIKeyJIBKVXVQYRTOAM-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.87
Rot. Bonds4

About 3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid

3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid (PubChem CID 103551037) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is 3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid
PubChem CID103551037
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Name3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCC(F)F)C1
InChIInChI=1S/C9H13F2NO3/c10-7(11)4-12-8(13)5-1-2-6(3-5)9(14)15/h5-7H,1-4H2,(H,12,13)(H,14,15)
InChIKeyJIBKVXVQYRTOAM-UHFFFAOYSA-N
XLogP0.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

rac-(1R,3S)-3-(trifluoroacetamido)cyclopentane-1-carboxylic acid
CID 11107015
2-[1-[2-Oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclopentyl]acetic acid
CID 55175329
3-(2,2,2-Trifluoroethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 55235590
2-[1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]cyclopentyl]acetic acid
CID 60662964
3-Methyl-5-oxo-5-(2,2,2-trifluoroethylamino)pentanoic acid
CID 62965725
3-Methyl-5-oxo-5-(3,3,3-trifluoropropylamino)pentanoic acid
CID 63226078
4-Methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 64366528
3-[(2,2,2-Trifluoroacetyl)amino]cyclopentane-1-carboxylic acid
CID 65998260
3-(4,4,4-Trifluorobutanoylamino)cyclopentane-1-carboxylic acid
CID 66030534
3-(3,3,3-Trifluoropropanoylamino)cyclopentane-1-carboxylic acid
CID 66030925
6-[(2,2-Difluoroacetyl)amino]-4-methylhexanoic acid
CID 103513317
3-[(2,2-Difluoroacetyl)amino]cyclopentane-1-carboxylic acid
CID 103513356

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid (CID 103551037) is 3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NCC(F)F)C1.
What is the InChIKey of 3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid?
The InChIKey is JIBKVXVQYRTOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c10-7(11)4-12-8(13)5-1-2-6(3-5)9(14)15/h5-7H,1-4H2,(H,12,13)(H,14,15).
What are the key properties of 3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid?
3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid has a molecular weight of 221.20 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103551037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).