3,4-difluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane

C21H38F2O — CID 142421435

IUPAC3,4-difluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane
SMILESCC.CC1CCC(C2CC=C(C(C)C(F)C(F)C(C)O)CC2)CC1
InChIInChI=1S/C19H32F2O.C2H6/c1-12-4-6-16(7-5-12)17-10-8-15(9-11-17)13(2)18(20)19(21)14(3)22;1-2/h8,12-14,16-19,22H,4-7,9-11H2,1-3H3;1-2H3
InChIKeyRLLRAFHZWRFCDQ-UHFFFAOYSA-N
MW344.53 g/mol
LogP6.26
Rot. Bonds5

About 3,4-difluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane

3,4-difluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane (PubChem CID 142421435) has the molecular formula C21H38F2O and a molecular weight of 344.53 g/mol. Its IUPAC name is 3,4-difluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane.

Molecular Properties

Compound Name3,4-difluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane
PubChem CID142421435
Molecular FormulaC21H38F2O
Molecular Weight344.53 g/mol
Exact Mass344.29
IUPAC Name3,4-difluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane
SMILESCC.CC1CCC(C2CC=C(C(C)C(F)C(F)C(C)O)CC2)CC1
InChIInChI=1S/C19H32F2O.C2H6/c1-12-4-6-16(7-5-12)17-10-8-15(9-11-17)13(2)18(20)19(21)14(3)22;1-2/h8,12-14,16-19,22H,4-7,9-11H2,1-3H3;1-2H3
InChIKeyRLLRAFHZWRFCDQ-UHFFFAOYSA-N
XLogP6.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.53
LogP ≤ 56.26
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-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane?
The IUPAC name of 3,4-difluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane (CID 142421435) is 3,4-difluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane.
What is the SMILES notation for 3,4-difluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane?
The canonical SMILES for 3,4-difluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane is CC.CC1CCC(C2CC=C(C(C)C(F)C(F)C(C)O)CC2)CC1.
What is the InChIKey of 3,4-difluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane?
The InChIKey is RLLRAFHZWRFCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2O.C2H6/c1-12-4-6-16(7-5-12)17-10-8-15(9-11-17)13(2)18(20)19(21)14(3)22;1-2/h8,12-14,16-19,22H,4-7,9-11H2,1-3H3;1-2H3.
What are the key properties of 3,4-difluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane?
3,4-difluoro-5-[4-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane has a molecular weight of 344.53 g/mol, XLogP of 6.26, 5 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-(4-methylcyclohexyl)cyclohexen-1-yl]hexan-2-ol;ethane is sourced from PubChem (CID 142421435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).