1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene

C28H40F2 — CID 19005357

IUPAC1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
SMILESCCCCCCC1CCC(C2C=CC(c3ccc(CCCC)c(F)c3F)=CC2)CC1
InChIInChI=1S/C28H40F2/c1-3-5-7-8-9-21-11-13-22(14-12-21)23-15-17-24(18-16-23)26-20-19-25(10-6-4-2)27(29)28(26)30/h15,17-23H,3-14,16H2,1-2H3
InChIKeyYSEMTNFAHLIHOY-UHFFFAOYSA-N
MW414.62 g/mol
LogP9.04
Rot. Bonds10

About 1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene

1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene (PubChem CID 19005357) has the molecular formula C28H40F2 and a molecular weight of 414.62 g/mol. Its IUPAC name is 1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene.

Molecular Properties

Compound Name1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
PubChem CID19005357
Molecular FormulaC28H40F2
Molecular Weight414.62 g/mol
Exact Mass414.31
IUPAC Name1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene
SMILESCCCCCCC1CCC(C2C=CC(c3ccc(CCCC)c(F)c3F)=CC2)CC1
InChIInChI=1S/C28H40F2/c1-3-5-7-8-9-21-11-13-22(14-12-21)23-15-17-24(18-16-23)26-20-19-25(10-6-4-2)27(29)28(26)30/h15,17-23H,3-14,16H2,1-2H3
InChIKeyYSEMTNFAHLIHOY-UHFFFAOYSA-N
XLogP9.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 59.04
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
The IUPAC name of 1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene (CID 19005357) is 1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene.
What is the SMILES notation for 1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
The canonical SMILES for 1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene is CCCCCCC1CCC(C2C=CC(c3ccc(CCCC)c(F)c3F)=CC2)CC1.
What is the InChIKey of 1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
The InChIKey is YSEMTNFAHLIHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2/c1-3-5-7-8-9-21-11-13-22(14-12-21)23-15-17-24(18-16-23)26-20-19-25(10-6-4-2)27(29)28(26)30/h15,17-23H,3-14,16H2,1-2H3.
What are the key properties of 1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene?
1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene has a molecular weight of 414.62 g/mol, XLogP of 9.04, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-difluoro-4-[4-(4-hexylcyclohexyl)cyclohexa-1,5-dien-1-yl]benzene is sourced from PubChem (CID 19005357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).