1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene

C36H48ClF3 — CID 144554072

IUPAC1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene
SMILESClc1ccc(C2CCC(C3CCCCC3)CC2)cc1.Fc1cc(C2CCC(C3CCCCC3)CC2)cc(F)c1F
InChIInChI=1S/C18H25Cl.C18H23F3/c19-18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14;19-16-10-15(11-17(20)18(16)21)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h10-16H,1-9H2;10-14H,1-9H2
InChIKeyFTECXAZHLFMQTH-UHFFFAOYSA-N
MW573.23 g/mol
LogP12.15
Rot. Bonds4

About 1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene

1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene (PubChem CID 144554072) has the molecular formula C36H48ClF3 and a molecular weight of 573.23 g/mol. Its IUPAC name is 1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene
PubChem CID144554072
Molecular FormulaC36H48ClF3
Molecular Weight573.23 g/mol
Exact Mass572.34
IUPAC Name1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene
SMILESClc1ccc(C2CCC(C3CCCCC3)CC2)cc1.Fc1cc(C2CCC(C3CCCCC3)CC2)cc(F)c1F
InChIInChI=1S/C18H25Cl.C18H23F3/c19-18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14;19-16-10-15(11-17(20)18(16)21)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h10-16H,1-9H2;10-14H,1-9H2
InChIKeyFTECXAZHLFMQTH-UHFFFAOYSA-N
XLogP12.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.23
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-4-(3,4,5-trifluorophenyl)cycloheptane
CID 134447912
1-chloro-4-(4-cyclobutylcyclohexyl)benzene
CID 70797476
4-[4-(4-cyclohexylcyclohexyl)phenyl]-1,2-difluorobenzene
CID 134241732
4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexan-1-amine
CID 152934815
5-(4-cyclohexylcyclohexyl)-1,3-difluoro-2-(trifluoromethyl)benzene
CID 162547060
1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144841355
5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 118283125
cyclohexylcyclohexane;2-fluoro-1-methyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 91598886
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040
1-bromo-4-(4-cyclohexylcyclohexyl)benzene
CID 57247187
1-(4-cyclohexylcyclohexyl)-4-methylbenzene;ethane
CID 91432939
5-[4-(3-ethylcyclobutyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 67788915

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene?
The IUPAC name of 1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene (CID 144554072) is 1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene.
What is the SMILES notation for 1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene?
The canonical SMILES for 1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene is Clc1ccc(C2CCC(C3CCCCC3)CC2)cc1.Fc1cc(C2CCC(C3CCCCC3)CC2)cc(F)c1F.
What is the InChIKey of 1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene?
The InChIKey is FTECXAZHLFMQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl.C18H23F3/c19-18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14;19-16-10-15(11-17(20)18(16)21)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h10-16H,1-9H2;10-14H,1-9H2.
What are the key properties of 1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene?
1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene has a molecular weight of 573.23 g/mol, XLogP of 12.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-cyclohexylcyclohexyl)benzene;5-(4-cyclohexylcyclohexyl)-1,2,3-trifluorobenzene is sourced from PubChem (CID 144554072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).