2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane

C26H45F3 — CID 142421424

IUPAC2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
SMILESCC1CCC(C2CCC(C3CCC(C(C)CC(F)C(C)C)C(F)C3F)CC2)CC1
InChIInChI=1S/C26H45F3/c1-16(2)24(27)15-18(4)22-13-14-23(26(29)25(22)28)21-11-9-20(10-12-21)19-7-5-17(3)6-8-19/h16-26H,5-15H2,1-4H3
InChIKeyDMEGLKQWVBTDDP-UHFFFAOYSA-N
MW414.64 g/mol
LogP8.34
Rot. Bonds6

About 2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane

2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 142421424) has the molecular formula C26H45F3 and a molecular weight of 414.64 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID142421424
Molecular FormulaC26H45F3
Molecular Weight414.64 g/mol
Exact Mass414.35
IUPAC Name2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
SMILESCC1CCC(C2CCC(C3CCC(C(C)CC(F)C(C)C)C(F)C3F)CC2)CC1
InChIInChI=1S/C26H45F3/c1-16(2)24(27)15-18(4)22-13-14-23(26(29)25(22)28)21-11-9-20(10-12-21)19-7-5-17(3)6-8-19/h16-26H,5-15H2,1-4H3
InChIKeyDMEGLKQWVBTDDP-UHFFFAOYSA-N
XLogP8.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane with MolForge

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Related Compounds

2,3-difluoro-1-(4-methylcyclohexyl)-4-(5-methylhexan-2-yl)cyclohexane;ethane
CID 145325236
2,3-difluoro-1-methyl-4-(4-methylcyclohexyl)cyclohexane;hydrate
CID 160840388
bis(1-(2,3-difluoro-4-methylcyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane);tetrakis(2,3-difluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;decahydrate
CID 162010835
5-(4-methylcyclohexyl)-2-(4,5,6-trifluorohexan-2-yl)-1,3-dioxane
CID 89288731
2,3-difluoro-1-(methoxymethyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane;molecular hydrogen;hydrate
CID 160630512
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-prop-2-enylcyclohexane;molecular hydrogen;hydrate
CID 159079848
3-[2,3-difluoro-4-(4-methylcyclohexyl)cyclohexyl]propan-1-ol
CID 134271036
2,3-difluoro-1-(4-methylcyclohexyl)-4-prop-1-en-2-yloxycyclohexane
CID 20645957
2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexan-1-ol;ethane;prop-1-ene
CID 144922818
1-(4-cyclohexyl-3-fluorocyclohexyl)-2,3-difluoro-4-(4-methylcyclohexyl)cyclohexane
CID 143405112
1,2,8-trifluoro-7-methyl-3-[4-(4-methylcyclohexyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 59348904
2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane;methane;trihydrate
CID 158971717

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane (CID 142421424) is 2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane is CC1CCC(C2CCC(C3CCC(C(C)CC(F)C(C)C)C(F)C3F)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is DMEGLKQWVBTDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45F3/c1-16(2)24(27)15-18(4)22-13-14-23(26(29)25(22)28)21-11-9-20(10-12-21)19-7-5-17(3)6-8-19/h16-26H,5-15H2,1-4H3.
What are the key properties of 2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 414.64 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-fluoro-5-methylhexan-2-yl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 142421424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).