1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene

C19H27F3 — CID 20663479

IUPAC1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene
SMILESFCCCCCCCC1CCC(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C19H27F3/c20-11-5-3-1-2-4-6-15-7-9-16(10-8-15)17-12-18(21)14-19(22)13-17/h12-16H,1-11H2
InChIKeyDEMUSJPPEBAZKY-UHFFFAOYSA-N
MW312.42 g/mol
LogP6.55
Rot. Bonds8

About 1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene

1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene (PubChem CID 20663479) has the molecular formula C19H27F3 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene
PubChem CID20663479
Molecular FormulaC19H27F3
Molecular Weight312.42 g/mol
Exact Mass312.21
IUPAC Name1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene
SMILESFCCCCCCCC1CCC(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C19H27F3/c20-11-5-3-1-2-4-6-15-7-9-16(10-8-15)17-12-18(21)14-19(22)13-17/h12-16H,1-11H2
InChIKeyDEMUSJPPEBAZKY-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.42
LogP ≤ 56.55
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

1-fluoro-3-[4-(4-fluorobutyl)cyclohexyl]benzene
CID 20663504
1,3-difluoro-5-[4-(6-fluorohexyl)cyclohexyl]-2-methylbenzene
CID 20663462
2-fluoro-4-[4-(6-fluorohexyl)cyclohexyl]-1-methylbenzene
CID 20663566
2-(3,5-difluorophenyl)-6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837135
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
1-[4-(4-fluorobutyl)cyclohexyl]-4-[2-[4-(4-hexylcyclohexyl)phenyl]ethyl]benzene
CID 21265220
1-(8-fluorooctyl)-4-[4-[4-(5-fluoropentyl)cyclohexyl]cyclohexyl]cyclohexane
CID 54035410
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene
CID 139710805
1-[4-(4-bromobutyl)cyclohexyl]-4-fluorobenzene
CID 22913701

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene?
The IUPAC name of 1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene (CID 20663479) is 1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene?
The canonical SMILES for 1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene is FCCCCCCCC1CCC(c2cc(F)cc(F)c2)CC1.
What is the InChIKey of 1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene?
The InChIKey is DEMUSJPPEBAZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3/c20-11-5-3-1-2-4-6-15-7-9-16(10-8-15)17-12-18(21)14-19(22)13-17/h12-16H,1-11H2.
What are the key properties of 1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene?
1,3-difluoro-5-[4-(7-fluoroheptyl)cyclohexyl]benzene has a molecular weight of 312.42 g/mol, XLogP of 6.55, 8 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-(7-fluoroheptyl)cyclohexyl]benzene is sourced from PubChem (CID 20663479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).