1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene

C30H33F9 — CID 22080196

IUPAC1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene
SMILESCCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(C(F)(F)C(F)C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C30H33F9/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(31)14-21)22-15-25(32)27(26(33)16-22)29(35,36)28(34)30(37,38)39/h12-20,28H,2-11H2,1H3
InChIKeyHGQZDNDEKOVZQZ-UHFFFAOYSA-N
MW564.58 g/mol
LogP10.64
Rot. Bonds7

About 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene

1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene (PubChem CID 22080196) has the molecular formula C30H33F9 and a molecular weight of 564.58 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene
PubChem CID22080196
Molecular FormulaC30H33F9
Molecular Weight564.58 g/mol
Exact Mass564.24
IUPAC Name1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene
SMILESCCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(C(F)(F)C(F)C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
InChIInChI=1S/C30H33F9/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(31)14-21)22-15-25(32)27(26(33)16-22)29(35,36)28(34)30(37,38)39/h12-20,28H,2-11H2,1H3
InChIKeyHGQZDNDEKOVZQZ-UHFFFAOYSA-N
XLogP10.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837
2-fluoro-1-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 139656988
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 59328288
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 147843126
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-methylbenzene
CID 126551441
1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293858
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane
CID 140749869
2-[(4-ethyl-3,5-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 59328668
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 144696221
1,3-difluoro-5-[2-fluoro-4-[4-(3-methylpentyl)cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 19702520
5-[4-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 88998813
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59327907

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene?
The IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene (CID 22080196) is 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene.
What is the SMILES notation for 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene?
The canonical SMILES for 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene is CCCC1CCC(C2CCC(c3ccc(-c4cc(F)c(C(F)(F)C(F)C(F)(F)F)c(F)c4)c(F)c3)CC2)CC1.
What is the InChIKey of 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene?
The InChIKey is HGQZDNDEKOVZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F9/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(31)14-21)22-15-25(32)27(26(33)16-22)29(35,36)28(34)30(37,38)39/h12-20,28H,2-11H2,1H3.
What are the key properties of 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene?
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene has a molecular weight of 564.58 g/mol, XLogP of 10.64, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]-2-(1,1,2,3,3,3-hexafluoropropyl)benzene is sourced from PubChem (CID 22080196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).