3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid

C12H19F3O2 — CID 79428854

IUPAC3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
SMILESCCC1CCCC(CCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C12H19F3O2/c1-2-9-4-3-5-11(8-9,10(16)17)6-7-12(13,14)15/h9H,2-8H2,1H3,(H,16,17)
InChIKeyKGHRNTTUSSAIAA-UHFFFAOYSA-N
MW252.28 g/mol
LogP4.00
Rot. Bonds4

About 3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid

3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid (PubChem CID 79428854) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
PubChem CID79428854
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
SMILESCCC1CCCC(CCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C12H19F3O2/c1-2-9-4-3-5-11(8-9,10(16)17)6-7-12(13,14)15/h9H,2-8H2,1H3,(H,16,17)
InChIKeyKGHRNTTUSSAIAA-UHFFFAOYSA-N
XLogP4.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid (CID 79428854) is 3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid is CCC1CCCC(CCC(F)(F)F)(C(=O)O)C1.
What is the InChIKey of 3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid?
The InChIKey is KGHRNTTUSSAIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-2-9-4-3-5-11(8-9,10(16)17)6-7-12(13,14)15/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid?
3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid has a molecular weight of 252.28 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79428854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).