1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane

C29H38ClF3 — CID 158500295

IUPAC1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCC1CCC(C2CCC(CCF)CC2)CC1.Fc1ccc(-c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C17H31F.C12H7ClF2/c1-2-3-14-4-8-16(9-5-14)17-10-6-15(7-11-17)12-13-18;13-11-6-3-9(7-12(11)15)8-1-4-10(14)5-2-8/h14-17H,2-13H2,1H3;1-7H
InChIKeyHJUOVUIEEQLMAE-UHFFFAOYSA-N
MW479.07 g/mol
LogP10.04
Rot. Bonds6

About 1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane

1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane (PubChem CID 158500295) has the molecular formula C29H38ClF3 and a molecular weight of 479.07 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
PubChem CID158500295
Molecular FormulaC29H38ClF3
Molecular Weight479.07 g/mol
Exact Mass478.26
IUPAC Name1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
SMILESCCCC1CCC(C2CCC(CCF)CC2)CC1.Fc1ccc(-c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C17H31F.C12H7ClF2/c1-2-3-14-4-8-16(9-5-14)17-10-6-15(7-11-17)12-13-18;13-11-6-3-9(7-12(11)15)8-1-4-10(14)5-2-8/h14-17H,2-13H2,1H3;1-7H
InChIKeyHJUOVUIEEQLMAE-UHFFFAOYSA-N
XLogP10.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.07
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene
CID 18344083
2-fluoro-4-[4-(2-fluoroethyl)phenyl]-1-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 21265276
4-[4-(4-chloro-3-fluorophenyl)phenyl]-1-(4-propylcyclohexyl)silinane
CID 54729316
1-[4-(2-fluoroethyl)cyclohexyl]-4-(4-propylcyclohexyl)cyclohexane
CID 18344057
1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 18344046
1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene
CID 158978901
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
2,4-difluoro-1-(1,1,2,2-tetrafluoroethoxy)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 162134609
1-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 70499884
1-chloro-4-(4-propylcyclohexyl)benzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-fluorobenzene;1-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene;1-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 160557859
5-[4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 21353283
2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone
CID 107883999

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane?
The IUPAC name of 1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane (CID 158500295) is 1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane.
What is the SMILES notation for 1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane?
The canonical SMILES for 1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane is CCCC1CCC(C2CCC(CCF)CC2)CC1.Fc1ccc(-c2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane?
The InChIKey is HJUOVUIEEQLMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F.C12H7ClF2/c1-2-3-14-4-8-16(9-5-14)17-10-6-15(7-11-17)12-13-18;13-11-6-3-9(7-12(11)15)8-1-4-10(14)5-2-8/h14-17H,2-13H2,1H3;1-7H.
What are the key properties of 1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane?
1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane has a molecular weight of 479.07 g/mol, XLogP of 10.04, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane is sourced from PubChem (CID 158500295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).