1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene

C27H36F2 — CID 118908520

IUPAC1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene
SMILESCc1c(F)cc2cc(CC3CCC(CC4CCC(C)CC4)CC3)cc(C)c2c1F
InChIInChI=1S/C27H36F2/c1-17-4-6-20(7-5-17)13-21-8-10-22(11-9-21)14-23-12-18(2)26-24(15-23)16-25(28)19(3)27(26)29/h12,15-17,20-22H,4-11,13-14H2,1-3H3
InChIKeyBTRFTYNEYWFBKF-UHFFFAOYSA-N
MW398.58 g/mol
LogP8.30
Rot. Bonds4

About 1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene

1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene (PubChem CID 118908520) has the molecular formula C27H36F2 and a molecular weight of 398.58 g/mol. Its IUPAC name is 1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene.

Molecular Properties

Compound Name1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene
PubChem CID118908520
Molecular FormulaC27H36F2
Molecular Weight398.58 g/mol
Exact Mass398.28
IUPAC Name1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene
SMILESCc1c(F)cc2cc(CC3CCC(CC4CCC(C)CC4)CC3)cc(C)c2c1F
InChIInChI=1S/C27H36F2/c1-17-4-6-20(7-5-17)13-21-8-10-22(11-9-21)14-23-12-18(2)26-24(15-23)16-25(28)19(3)27(26)29/h12,15-17,20-22H,4-11,13-14H2,1-3H3
InChIKeyBTRFTYNEYWFBKF-UHFFFAOYSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene?
The IUPAC name of 1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene (CID 118908520) is 1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene.
What is the SMILES notation for 1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene?
The canonical SMILES for 1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene is Cc1c(F)cc2cc(CC3CCC(CC4CCC(C)CC4)CC3)cc(C)c2c1F.
What is the InChIKey of 1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene?
The InChIKey is BTRFTYNEYWFBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2/c1-17-4-6-20(7-5-17)13-21-8-10-22(11-9-21)14-23-12-18(2)26-24(15-23)16-25(28)19(3)27(26)29/h12,15-17,20-22H,4-11,13-14H2,1-3H3.
What are the key properties of 1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene?
1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene has a molecular weight of 398.58 g/mol, XLogP of 8.30, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2,8-dimethyl-6-[[4-[(4-methylcyclohexyl)methyl]cyclohexyl]methyl]naphthalene is sourced from PubChem (CID 118908520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).