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

C25H29ClF4 — CID 15131859

IUPAC1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)C(F)(F)Cl)cc3)cc2)CC1
InChIInChI=1S/C25H29ClF4/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)24(27,28)25(26,29)30/h10-19H,2-9H2,1H3
InChIKeyLQLVXGLLEVBXDX-UHFFFAOYSA-N
MW440.95 g/mol
LogP9.13
Rot. Bonds8

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

1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 15131859) has the molecular formula C25H29ClF4 and a molecular weight of 440.95 g/mol. Its IUPAC name is 1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
PubChem CID15131859
Molecular FormulaC25H29ClF4
Molecular Weight440.95 g/mol
Exact Mass440.19
IUPAC Name1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)C(F)(F)Cl)cc3)cc2)CC1
InChIInChI=1S/C25H29ClF4/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)24(27,28)25(26,29)30/h10-19H,2-9H2,1H3
InChIKeyLQLVXGLLEVBXDX-UHFFFAOYSA-N
XLogP9.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.95
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Perthane
CID 6295
Trityl chloride
CID 6456
1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene)
CID 76820
1,1,1-Trichloro-2,2-bis(4-methylphenyl)ethane
CID 20452
(Trans(Trans))-4'-vinyl-4-(4-methylphenyl)bicyclohexyl
CID 20580010
Tricyclo(8.2.2.24,7)hexadeca-4,6,10,12,13,15-hexaene, 2,2,3,3,8,8,9,9,-octafluoro-
CID 137896
4-(4-Ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 1715558
1,1'-Biphenyl, 4-ethyl-4'-(4-propylcyclohexyl)-, trans-
CID 606477
1,1'-Biphenyl, 4-ethyl-4'-(4-pentylcyclohexyl)-
CID 630553
3-BB(F)B(F,F)-F
CID 12010664
Benzene, 2,3-difluoro-1-methyl-4-((trans,trans)-4'-propyl(1,1'-bicyclohexyl)-4-yl)-
CID 22184032
1,4-Bis[4-(trifluoromethyl)styryl]benzene
CID 23624904

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene (CID 15131859) is 1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene is CCCCCC1CCC(c2ccc(-c3ccc(C(F)(F)C(F)(F)Cl)cc3)cc2)CC1.
What is the InChIKey of 1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The InChIKey is LQLVXGLLEVBXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF4/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)22-14-16-23(17-15-22)24(27,28)25(26,29)30/h10-19H,2-9H2,1H3.
What are the key properties of 1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 440.95 g/mol, XLogP of 9.13, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-1,1,2,2-tetrafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 15131859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).