1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene

C19H27F3 — CID 20663462

IUPAC1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene
SMILESCc1c(F)cc(C2CCC(CCCCCCF)CC2)cc1F
InChIInChI=1S/C19H27F3/c1-14-18(21)12-17(13-19(14)22)16-9-7-15(8-10-16)6-4-2-3-5-11-20/h12-13,15-16H,2-11H2,1H3
InChIKeyNIKJSDRAOVRSHP-UHFFFAOYSA-N
MW312.42 g/mol
LogP6.47
Rot. Bonds7

About 1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene

1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene (PubChem CID 20663462) has the molecular formula C19H27F3 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene
PubChem CID20663462
Molecular FormulaC19H27F3
Molecular Weight312.42 g/mol
Exact Mass312.21
IUPAC Name1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene
SMILESCc1c(F)cc(C2CCC(CCCCCCF)CC2)cc1F
InChIInChI=1S/C19H27F3/c1-14-18(21)12-17(13-19(14)22)16-9-7-15(8-10-16)6-4-2-3-5-11-20/h12-13,15-16H,2-11H2,1H3
InChIKeyNIKJSDRAOVRSHP-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.42
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-(6-fluorohexyl)cyclohexyl]-1-methylbenzene
CID 20663566
1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene
CID 20663479
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
2-[4-(3,5-difluoro-4-methylphenyl)cyclohexyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870077
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
1-fluoro-3-[4-(4-fluorobutyl)cyclohexyl]benzene
CID 20663504
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-methylbenzene
CID 126551441
2-fluoro-1-[4-(10-fluorodecyl)cyclohexyl]-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 21265179
4-(3,5-difluoro-4-methylphenyl)cyclohexan-1-ol
CID 70950795
1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene
CID 21265220
5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
CID 161202701
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene?
The IUPAC name of 1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene (CID 20663462) is 1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene.
What is the SMILES notation for 1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene?
The canonical SMILES for 1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene is Cc1c(F)cc(C2CCC(CCCCCCF)CC2)cc1F.
What is the InChIKey of 1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene?
The InChIKey is NIKJSDRAOVRSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3/c1-14-18(21)12-17(13-19(14)22)16-9-7-15(8-10-16)6-4-2-3-5-11-20/h12-13,15-16H,2-11H2,1H3.
What are the key properties of 1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene?
1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene has a molecular weight of 312.42 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene is sourced from PubChem (CID 20663462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).