1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane

C22H38F4 — CID 142417603

IUPAC1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
SMILESCCCC(C)C(F)C(F)C(C)C1CCC(C2CCC(C)C(F)C2F)CC1
InChIInChI=1S/C22H38F4/c1-5-6-13(2)19(23)21(25)15(4)16-8-10-17(11-9-16)18-12-7-14(3)20(24)22(18)26/h13-22H,5-12H2,1-4H3
InChIKeyQNLVZAZMHPGEAN-UHFFFAOYSA-N
MW378.54 g/mol
LogP7.26
Rot. Bonds7

About 1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane

1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane (PubChem CID 142417603) has the molecular formula C22H38F4 and a molecular weight of 378.54 g/mol. Its IUPAC name is 1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane.

Molecular Properties

Compound Name1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
PubChem CID142417603
Molecular FormulaC22H38F4
Molecular Weight378.54 g/mol
Exact Mass378.29
IUPAC Name1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane
SMILESCCCC(C)C(F)C(F)C(C)C1CCC(C2CCC(C)C(F)C2F)CC1
InChIInChI=1S/C22H38F4/c1-5-6-13(2)19(23)21(25)15(4)16-8-10-17(11-9-16)18-12-7-14(3)20(24)22(18)26/h13-22H,5-12H2,1-4H3
InChIKeyQNLVZAZMHPGEAN-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane?
The IUPAC name of 1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane (CID 142417603) is 1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane.
What is the SMILES notation for 1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane?
The canonical SMILES for 1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane is CCCC(C)C(F)C(F)C(C)C1CCC(C2CCC(C)C(F)C2F)CC1.
What is the InChIKey of 1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane?
The InChIKey is QNLVZAZMHPGEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F4/c1-5-6-13(2)19(23)21(25)15(4)16-8-10-17(11-9-16)18-12-7-14(3)20(24)22(18)26/h13-22H,5-12H2,1-4H3.
What are the key properties of 1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane?
1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane has a molecular weight of 378.54 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-difluoro-5-methyloctan-2-yl)cyclohexyl]-2,3-difluoro-4-methylcyclohexane is sourced from PubChem (CID 142417603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).