1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol

C9H16F2O — CID 121407329

IUPAC1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol
SMILESCCC1(O)CCC(C)C(F)(F)C1
InChIInChI=1S/C9H16F2O/c1-3-8(12)5-4-7(2)9(10,11)6-8/h7,12H,3-6H2,1-2H3
InChIKeyNXTPDQBQBWYHGV-UHFFFAOYSA-N
MW178.22 g/mol
LogP2.58
Rot. Bonds1

About 1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol

1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol (PubChem CID 121407329) has the molecular formula C9H16F2O and a molecular weight of 178.22 g/mol. Its IUPAC name is 1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol
PubChem CID121407329
Molecular FormulaC9H16F2O
Molecular Weight178.22 g/mol
Exact Mass178.12
IUPAC Name1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol
SMILESCCC1(O)CCC(C)C(F)(F)C1
InChIInChI=1S/C9H16F2O/c1-3-8(12)5-4-7(2)9(10,11)6-8/h7,12H,3-6H2,1-2H3
InChIKeyNXTPDQBQBWYHGV-UHFFFAOYSA-N
XLogP2.58
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol?
The IUPAC name of 1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol (CID 121407329) is 1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol is CCC1(O)CCC(C)C(F)(F)C1.
What is the InChIKey of 1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol?
The InChIKey is NXTPDQBQBWYHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2O/c1-3-8(12)5-4-7(2)9(10,11)6-8/h7,12H,3-6H2,1-2H3.
What are the key properties of 1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol?
1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol has a molecular weight of 178.22 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3-difluoro-4-methylcyclohexan-1-ol is sourced from PubChem (CID 121407329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).