1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene

C19H28F2 — CID 54557681

IUPAC1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene
SMILESCCCCCC1CCC(CCc2c(F)cccc2F)CC1
InChIInChI=1S/C19H28F2/c1-2-3-4-6-15-9-11-16(12-10-15)13-14-17-18(20)7-5-8-19(17)21/h5,7-8,15-16H,2-4,6,9-14H2,1H3
InChIKeyZOHPPKNOTFXASB-UHFFFAOYSA-N
MW294.43 g/mol
LogP6.28
Rot. Bonds7

About 1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene

1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene (PubChem CID 54557681) has the molecular formula C19H28F2 and a molecular weight of 294.43 g/mol. Its IUPAC name is 1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene
PubChem CID54557681
Molecular FormulaC19H28F2
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene
SMILESCCCCCC1CCC(CCc2c(F)cccc2F)CC1
InChIInChI=1S/C19H28F2/c1-2-3-4-6-15-9-11-16(12-10-15)13-14-17-18(20)7-5-8-19(17)21/h5,7-8,15-16H,2-4,6,9-14H2,1H3
InChIKeyZOHPPKNOTFXASB-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.43
LogP ≤ 56.28
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-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
hexane;pentylcyclopropane
CID 159592467
1,3-difluoro-2-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene
CID 159613987
2-[2-[2-[2,6-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]phenyl]ethoxy]ethyl]-1,3-difluoro-5-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 140976280
8-fluoro-3-(4-pentylcyclohexyl)-1,2-dihydronaphthalene
CID 139960593
7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960552
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 20653978
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene?
The IUPAC name of 1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene (CID 54557681) is 1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene?
The canonical SMILES for 1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene is CCCCCC1CCC(CCc2c(F)cccc2F)CC1.
What is the InChIKey of 1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene?
The InChIKey is ZOHPPKNOTFXASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2/c1-2-3-4-6-15-9-11-16(12-10-15)13-14-17-18(20)7-5-8-19(17)21/h5,7-8,15-16H,2-4,6,9-14H2,1H3.
What are the key properties of 1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene?
1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene has a molecular weight of 294.43 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 54557681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).