1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid

C15H16F3NO4 — CID 146134415

IUPAC1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2cccc(OCC(F)(F)F)c2)CCCC1
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)9-23-11-5-3-4-10(8-11)19-12(20)14(13(21)22)6-1-2-7-14/h3-5,8H,1-2,6-7,9H2,(H,19,20)(H,21,22)
InChIKeyQYUNPDMBQDLESV-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.21
Rot. Bonds5

About 1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid

1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 146134415) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID146134415
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2cccc(OCC(F)(F)F)c2)CCCC1
InChIInChI=1S/C15H16F3NO4/c16-15(17,18)9-23-11-5-3-4-10(8-11)19-12(20)14(13(21)22)6-1-2-7-14/h3-5,8H,1-2,6-7,9H2,(H,19,20)(H,21,22)
InChIKeyQYUNPDMBQDLESV-UHFFFAOYSA-N
XLogP3.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 55034694
N-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine-3-carboxamide;hydrochloride
CID 119291452
1-(2-hydroxyethyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 47237417
(2S)-2-amino-N-[3-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 119291435
4-oxo-4-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 55654482
1-benzyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-2-carboxamide
CID 60579858
1-carbamothioyl-N-[3-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 80591887
1-methyl-6-oxo-N-[3-(2,2,2-trifluoroethoxy)phenyl]piperidine-2-carboxamide
CID 146138327
3-(hydroxymethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-1-carboxamide
CID 111443082
1-amino-N-[3-(trifluoromethoxy)phenyl]cyclopentane-1-carboxamide
CID 60867410
5-oxo-1-phenyl-N-[3-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-carboxamide
CID 55654529
4-amino-N-[3-(2,2,2-trifluoroethoxy)phenyl]pentanamide
CID 120560452

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid (CID 146134415) is 1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid is O=C(O)C1(C(=O)Nc2cccc(OCC(F)(F)F)c2)CCCC1.
What is the InChIKey of 1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is QYUNPDMBQDLESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c16-15(17,18)9-23-11-5-3-4-10(8-11)19-12(20)14(13(21)22)6-1-2-7-14/h3-5,8H,1-2,6-7,9H2,(H,19,20)(H,21,22).
What are the key properties of 1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid?
1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 331.29 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 146134415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).