1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene

C25H39F — CID 141229460

IUPAC1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene
SMILESCCCCCc1ccc(C2CCCCC2)c(CCF)c1C1CCCCC1
InChIInChI=1S/C25H39F/c1-2-3-6-13-22-16-17-23(20-11-7-4-8-12-20)24(18-19-26)25(22)21-14-9-5-10-15-21/h16-17,20-21H,2-15,18-19H2,1H3
InChIKeyJAQXDMKANYXDER-UHFFFAOYSA-N
MW358.59 g/mol
LogP8.03
Rot. Bonds8

About 1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene

1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene (PubChem CID 141229460) has the molecular formula C25H39F and a molecular weight of 358.59 g/mol. Its IUPAC name is 1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene.

Molecular Properties

Compound Name1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene
PubChem CID141229460
Molecular FormulaC25H39F
Molecular Weight358.59 g/mol
Exact Mass358.30
IUPAC Name1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene
SMILESCCCCCc1ccc(C2CCCCC2)c(CCF)c1C1CCCCC1
InChIInChI=1S/C25H39F/c1-2-3-6-13-22-16-17-23(20-11-7-4-8-12-20)24(18-19-26)25(22)21-14-9-5-10-15-21/h16-17,20-21H,2-15,18-19H2,1H3
InChIKeyJAQXDMKANYXDER-UHFFFAOYSA-N
XLogP8.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.59
LogP ≤ 58.03
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-cyclohexyl-2-heptylbenzene
CID 154399814
1-butyl-4-cyclohexylnaphthalene
CID 173269132
4-cyclohexyl-2-fluoro-1-pentylbenzene
CID 59931429
2-cyclohexyl-1-isocyanato-3-pentylbenzene
CID 129206524
2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile
CID 70430440
3-cyclohexyl-1-pentyl-4-phenyl-2-(4-propylcyclohexyl)benzene
CID 173141669
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
1-cyclopropyl-2-hexylbenzene
CID 172995295
1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene
CID 175693935
2-cyclopentyl-1,3-dimethyl-5-pentylbenzene
CID 176571033
2-butyl-6-cyclobutylaniline
CID 172550525
1-(2-fluoroethyl)-2-hexylbenzene
CID 141319097

Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene?
The IUPAC name of 1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene (CID 141229460) is 1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene.
What is the SMILES notation for 1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene?
The canonical SMILES for 1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene is CCCCCc1ccc(C2CCCCC2)c(CCF)c1C1CCCCC1.
What is the InChIKey of 1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene?
The InChIKey is JAQXDMKANYXDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F/c1-2-3-6-13-22-16-17-23(20-11-7-4-8-12-20)24(18-19-26)25(22)21-14-9-5-10-15-21/h16-17,20-21H,2-15,18-19H2,1H3.
What are the key properties of 1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene?
1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene has a molecular weight of 358.59 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene is sourced from PubChem (CID 141229460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).