1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene

C30H45F3 — CID 70821004

IUPAC1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
SMILESCCCC1CCC(CCC2CCC(C3CCC(c4cc(F)c(CF)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C30H45F3/c1-2-3-21-4-6-22(7-5-21)8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-29(32)28(20-31)30(33)19-27/h18-19,21-26H,2-17,20H2,1H3
InChIKeyPKMMETQOPRPGLC-UHFFFAOYSA-N
MW462.68 g/mol
LogP9.90
Rot. Bonds8

About 1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene

1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene (PubChem CID 70821004) has the molecular formula C30H45F3 and a molecular weight of 462.68 g/mol. Its IUPAC name is 1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
PubChem CID70821004
Molecular FormulaC30H45F3
Molecular Weight462.68 g/mol
Exact Mass462.35
IUPAC Name1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
SMILESCCCC1CCC(CCC2CCC(C3CCC(c4cc(F)c(CF)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C30H45F3/c1-2-3-21-4-6-22(7-5-21)8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-29(32)28(20-31)30(33)19-27/h18-19,21-26H,2-17,20H2,1H3
InChIKeyPKMMETQOPRPGLC-UHFFFAOYSA-N
XLogP9.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene with MolForge

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Related Compounds

2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]aniline
CID 22731669
2-butyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67847934
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654003
1,2-difluoro-3-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 71202451
2-(difluoromethyl)-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 15041745
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20654099
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;octane
CID 145464110
1-ethyl-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 14693031
2-[difluoro(iodo)methyl]-1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 20654197
2-fluoro-1,3-dimethoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 21263652
1,2,3-trimethyl-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20683489
2-fluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 122642799

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene (CID 70821004) is 1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene is CCCC1CCC(CCC2CCC(C3CCC(c4cc(F)c(CF)c(F)c4)CC3)CC2)CC1.
What is the InChIKey of 1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene?
The InChIKey is PKMMETQOPRPGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45F3/c1-2-3-21-4-6-22(7-5-21)8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-18-29(32)28(20-31)30(33)19-27/h18-19,21-26H,2-17,20H2,1H3.
What are the key properties of 1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene?
1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene has a molecular weight of 462.68 g/mol, XLogP of 9.90, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 70821004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).