1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene

C30H40F4 — CID 23188588

IUPAC1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)C(F)(F)CCC)cc3)cc2)CC1
InChIInChI=1S/C30H40F4/c1-3-5-6-7-8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-20-28(21-19-27)30(33,34)29(31,32)22-4-2/h14-21,23-24H,3-13,22H2,1-2H3
InChIKeyAPMSXHPOPVFPBM-UHFFFAOYSA-N
MW476.64 g/mol
LogP10.52
Rot. Bonds12

About 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene

1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene (PubChem CID 23188588) has the molecular formula C30H40F4 and a molecular weight of 476.64 g/mol. Its IUPAC name is 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene
PubChem CID23188588
Molecular FormulaC30H40F4
Molecular Weight476.64 g/mol
Exact Mass476.31
IUPAC Name1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)C(F)(F)CCC)cc3)cc2)CC1
InChIInChI=1S/C30H40F4/c1-3-5-6-7-8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-20-28(21-19-27)30(33,34)29(31,32)22-4-2/h14-21,23-24H,3-13,22H2,1-2H3
InChIKeyAPMSXHPOPVFPBM-UHFFFAOYSA-N
XLogP10.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-butylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene
CID 23188569
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene
CID 23188474
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539154
1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20539041
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene
CID 23188504
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 14985198
1-(4-octylcyclohexyl)-4-[4-(1,2,2-trifluoropentyl)phenyl]benzene
CID 67766470

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene?
The IUPAC name of 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene (CID 23188588) is 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene.
What is the SMILES notation for 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene?
The canonical SMILES for 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene is CCCCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)C(F)(F)CCC)cc3)cc2)CC1.
What is the InChIKey of 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene?
The InChIKey is APMSXHPOPVFPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F4/c1-3-5-6-7-8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-20-28(21-19-27)30(33,34)29(31,32)22-4-2/h14-21,23-24H,3-13,22H2,1-2H3.
What are the key properties of 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene?
1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene has a molecular weight of 476.64 g/mol, XLogP of 10.52, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene is sourced from PubChem (CID 23188588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).