(1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H20F3NO3 — CID 104962177

IUPAC(1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H20F3NO3/c1-2-3-8-18(9-14(15,16)17)12(19)10-6-4-5-7-11(10)13(20)21/h4-5,10-11H,2-3,6-9H2,1H3,(H,20,21)/t10-,11+/m1/s1
InChIKeyKFYGNCFEXMVALS-MNOVXSKESA-N
MW307.31 g/mol
LogP2.84
Rot. Bonds6

About (1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962177) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is (1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962177
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name(1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C14H20F3NO3/c1-2-3-8-18(9-14(15,16)17)12(19)10-6-4-5-7-11(10)13(20)21/h4-5,10-11H,2-3,6-9H2,1H3,(H,20,21)/t10-,11+/m1/s1
InChIKeyKFYGNCFEXMVALS-MNOVXSKESA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.84
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-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60949932
(1S,6R)-6-(dibutylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 7030737
6-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 55011704
2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975228
2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60948916
(1S,6S)-6-(diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 36690462
2-amino-N-butyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 64822616
4-amino-N-butyl-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide
CID 66239061
N-butyl-2,2-dichloro-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 78868725
(1S,6R)-6-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962318
N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
CID 107067711
3-amino-N-butyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 66009798

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962177) is (1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCCCN(CC(F)(F)F)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KFYGNCFEXMVALS-MNOVXSKESA-N. The full InChI is InChI=1S/C14H20F3NO3/c1-2-3-8-18(9-14(15,16)17)12(19)10-6-4-5-7-11(10)13(20)21/h4-5,10-11H,2-3,6-9H2,1H3,(H,20,21)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).