3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid

C12H18F3NO3 — CID 63782992

IUPAC3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C12H18F3NO3/c1-2-16(7-12(13,14)15)10(17)8-4-3-5-9(6-8)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyGWWIPXRHKRACIP-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.29
Rot. Bonds4

About 3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid

3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 63782992) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID63782992
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC(F)(F)F)C(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C12H18F3NO3/c1-2-16(7-12(13,14)15)10(17)8-4-3-5-9(6-8)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyGWWIPXRHKRACIP-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 61070027
CID 61070027
CID 61070566
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CID 61071690
CID 61071690
CID 61603555
CID 61603555
CID 61603586
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CID 61706900
CID 61706900

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 63782992) is 3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid is CCN(CC(F)(F)F)C(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is GWWIPXRHKRACIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-2-16(7-12(13,14)15)10(17)8-4-3-5-9(6-8)11(18)19/h8-9H,2-7H2,1H3,(H,18,19).
What are the key properties of 3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63782992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).