4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid

C13H18F3NO3 — CID 120673099

IUPAC4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESC=CCN(CC(F)(F)F)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H18F3NO3/c1-2-7-17(8-13(14,15)16)11(18)9-3-5-10(6-4-9)12(19)20/h2,9-10H,1,3-8H2,(H,19,20)
InChIKeyBPUKKXNBJQETKY-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.45
Rot. Bonds5

About 4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid

4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673099) has the molecular formula C13H18F3NO3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673099
Molecular FormulaC13H18F3NO3
Molecular Weight293.28 g/mol
Exact Mass293.12
IUPAC Name4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESC=CCN(CC(F)(F)F)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C13H18F3NO3/c1-2-7-17(8-13(14,15)16)11(18)9-3-5-10(6-4-9)12(19)20/h2,9-10H,1,3-8H2,(H,19,20)
InChIKeyBPUKKXNBJQETKY-UHFFFAOYSA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
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

4-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782993
4-[Methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783481
4-[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783507
4-[Propyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783509
4-[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63783673
4-[4-(Trifluoromethyl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 65530859
4-[Methyl(3,3,3-trifluoropropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 65531433
4-[3-(Trifluoromethyl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 65532792
2-[(4,4-Difluorocyclohexanecarbonyl)-prop-2-enylamino]acetic acid
CID 81930678
2-[Prop-2-enyl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]acetic acid
CID 81931204
4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 114490495
4-[2,2-Difluoroethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 116316498

Frequently Asked Questions

What is the IUPAC name of 4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120673099) is 4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid is C=CCN(CC(F)(F)F)C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BPUKKXNBJQETKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-2-7-17(8-13(14,15)16)11(18)9-3-5-10(6-4-9)12(19)20/h2,9-10H,1,3-8H2,(H,19,20).
What are the key properties of 4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[prop-2-enyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).