3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol

C13H22F2O — CID 142421438

IUPAC3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol
SMILESCC1CC=C(C(C)C(F)C(F)C(C)O)CC1
InChIInChI=1S/C13H22F2O/c1-8-4-6-11(7-5-8)9(2)12(14)13(15)10(3)16/h6,8-10,12-13,16H,4-5,7H2,1-3H3
InChIKeySGGJVRFFNVBKBU-UHFFFAOYSA-N
MW232.31 g/mol
LogP3.43
Rot. Bonds4

About 3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol

3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol (PubChem CID 142421438) has the molecular formula C13H22F2O and a molecular weight of 232.31 g/mol. Its IUPAC name is 3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol.

Molecular Properties

Compound Name3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol
PubChem CID142421438
Molecular FormulaC13H22F2O
Molecular Weight232.31 g/mol
Exact Mass232.16
IUPAC Name3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol
SMILESCC1CC=C(C(C)C(F)C(F)C(C)O)CC1
InChIInChI=1S/C13H22F2O/c1-8-4-6-11(7-5-8)9(2)12(14)13(15)10(3)16/h6,8-10,12-13,16H,4-5,7H2,1-3H3
InChIKeySGGJVRFFNVBKBU-UHFFFAOYSA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol?
The IUPAC name of 3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol (CID 142421438) is 3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol.
What is the SMILES notation for 3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol?
The canonical SMILES for 3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol is CC1CC=C(C(C)C(F)C(F)C(C)O)CC1.
What is the InChIKey of 3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol?
The InChIKey is SGGJVRFFNVBKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O/c1-8-4-6-11(7-5-8)9(2)12(14)13(15)10(3)16/h6,8-10,12-13,16H,4-5,7H2,1-3H3.
What are the key properties of 3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol?
3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol has a molecular weight of 232.31 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(4-methylcyclohexen-1-yl)hexan-2-ol is sourced from PubChem (CID 142421438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).