3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid

C10H14F3NO3S — CID 114187415

IUPAC3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C10H14F3NO3S/c11-10(12,13)18-4-3-14-8(15)6-1-2-7(5-6)9(16)17/h6-7H,1-5H2,(H,14,15)(H,16,17)
InChIKeyMJVCGUKVYWQWGV-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.86
Rot. Bonds5

About 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid

3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 114187415) has the molecular formula C10H14F3NO3S and a molecular weight of 285.29 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID114187415
Molecular FormulaC10H14F3NO3S
Molecular Weight285.29 g/mol
Exact Mass285.06
IUPAC Name3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCSC(F)(F)F)C1
InChIInChI=1S/C10H14F3NO3S/c11-10(12,13)18-4-3-14-8(15)6-1-2-7(5-6)9(16)17/h6-7H,1-5H2,(H,14,15)(H,16,17)
InChIKeyMJVCGUKVYWQWGV-UHFFFAOYSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,2,2-Trifluoroethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103549869
3-(3,3,3-Trifluoropropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103550729
3-(2,2-Difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103551037
3-(5,5,5-Trifluoropentylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103551039
3-(4,4,4-Trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103551040
cis-(1S,3R)-3-(2,2,2-trifluoroethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 105632687
cis-(1S,3R)-3-(3,3,3-trifluoropropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 105638193
cis-(1S,3R)-3-(2,2-difluoroethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 105640457
cis-(1S,3R)-3-(4,4,4-trifluorobutylcarbamoyl)cyclopentane-1-carboxylic acid
CID 105640478
cis-(1S,3R)-3-(4,4,4-trifluorobutan-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 105928589
3-(4,4,4-Trifluorobutan-2-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 105928599
cis-(1S,3R)-3-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 106167966

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid (CID 114187415) is 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NCCSC(F)(F)F)C1.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is MJVCGUKVYWQWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3S/c11-10(12,13)18-4-3-14-8(15)6-1-2-7(5-6)9(16)17/h6-7H,1-5H2,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid?
3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 285.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114187415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).