(1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

C14H18F3NO3 — CID 104962511

IUPAC(1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H18F3NO3/c15-14(16,17)9-5-7-18(8-6-9)12(19)10-3-1-2-4-11(10)13(20)21/h1-2,9-11H,3-8H2,(H,20,21)/t10-,11+/m1/s1
InChIKeyWCYGYKMQUQVGIZ-MNOVXSKESA-N
MW305.30 g/mol
LogP2.45
Rot. Bonds2

About (1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962511) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is (1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962511
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name(1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H18F3NO3/c15-14(16,17)9-5-7-18(8-6-9)12(19)10-3-1-2-4-11(10)13(20)21/h1-2,9-11H,3-8H2,(H,20,21)/t10-,11+/m1/s1
InChIKeyWCYGYKMQUQVGIZ-MNOVXSKESA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(Pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 645904
6-[(Dibutylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
CID 2884884
6-(Diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 21948
6-(4-Methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 3148332
(4aS,8R,8aS)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
CID 59529042
2-Butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
CID 24867911
6-(Azepan-1-ylcarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 4427865
6-[3-(2-Fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 22960032
(1S,6R)-6-(2,5-dihydropyrrole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 44207112
(4aR,8S,8aR)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
CID 122400035
6-(2,2,2-Trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396579
6-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 55011704

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 104962511) is (1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of (1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WCYGYKMQUQVGIZ-MNOVXSKESA-N. The full InChI is InChI=1S/C14H18F3NO3/c15-14(16,17)9-5-7-18(8-6-9)12(19)10-3-1-2-4-11(10)13(20)21/h1-2,9-11H,3-8H2,(H,20,21)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).