1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene

C28H37F3 — CID 23188519

IUPAC1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccccc3C(F)C(F)(F)CCC)cc2)CC1
InChIInChI=1S/C28H37F3/c1-3-5-6-9-21-12-14-22(15-13-21)23-16-18-24(19-17-23)25-10-7-8-11-26(25)27(29)28(30,31)20-4-2/h7-8,10-11,16-19,21-22,27H,3-6,9,12-15,20H2,1-2H3
InChIKeyWNPDNNRDAAIANW-UHFFFAOYSA-N
MW430.60 g/mol
LogP9.65
Rot. Bonds10

About 1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene

1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene (PubChem CID 23188519) has the molecular formula C28H37F3 and a molecular weight of 430.60 g/mol. Its IUPAC name is 1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene
PubChem CID23188519
Molecular FormulaC28H37F3
Molecular Weight430.60 g/mol
Exact Mass430.28
IUPAC Name1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccccc3C(F)C(F)(F)CCC)cc2)CC1
InChIInChI=1S/C28H37F3/c1-3-5-6-9-21-12-14-22(15-13-21)23-16-18-24(19-17-23)25-10-7-8-11-26(25)27(29)28(30,31)20-4-2/h7-8,10-11,16-19,21-22,27H,3-6,9,12-15,20H2,1-2H3
InChIKeyWNPDNNRDAAIANW-UHFFFAOYSA-N
XLogP9.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 59.65
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-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene
CID 67766470
1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene
CID 139911109
1-[2-(4-butylcyclohexyl)ethyl]-2-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 142630350
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene
CID 23188504
1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene
CID 23188588
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1-(4-butylcyclohexyl)-4-phenylbenzene
CID 20638990
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene
CID 23188474

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene?
The IUPAC name of 1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene (CID 23188519) is 1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene.
What is the SMILES notation for 1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene?
The canonical SMILES for 1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene is CCCCCC1CCC(c2ccc(-c3ccccc3C(F)C(F)(F)CCC)cc2)CC1.
What is the InChIKey of 1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene?
The InChIKey is WNPDNNRDAAIANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3/c1-3-5-6-9-21-12-14-22(15-13-21)23-16-18-24(19-17-23)25-10-7-8-11-26(25)27(29)28(30,31)20-4-2/h7-8,10-11,16-19,21-22,27H,3-6,9,12-15,20H2,1-2H3.
What are the key properties of 1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene?
1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene has a molecular weight of 430.60 g/mol, XLogP of 9.65, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylcyclohexyl)-4-[2-(1,2,2-trifluoropentyl)phenyl]benzene is sourced from PubChem (CID 23188519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).