1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene

C25H31F3O — CID 141107099

IUPAC1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene
SMILESCCCCC1CCC(c2ccc(-c3ccc(OCCC)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C25H31F3O/c1-3-5-6-17-7-9-18(10-8-17)20-12-13-21(25(28)24(20)27)19-11-14-23(22(26)16-19)29-15-4-2/h11-14,16-18H,3-10,15H2,1-2H3
InChIKeyMHQYYCISBMPDID-UHFFFAOYSA-N
MW404.52 g/mol
LogP8.02
Rot. Bonds8

About 1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene

1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene (PubChem CID 141107099) has the molecular formula C25H31F3O and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene.

Molecular Properties

Compound Name1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene
PubChem CID141107099
Molecular FormulaC25H31F3O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene
SMILESCCCCC1CCC(c2ccc(-c3ccc(OCCC)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C25H31F3O/c1-3-5-6-17-7-9-18(10-8-17)20-12-13-21(25(28)24(20)27)19-11-14-23(22(26)16-19)29-15-4-2/h11-14,16-18H,3-10,15H2,1-2H3
InChIKeyMHQYYCISBMPDID-UHFFFAOYSA-N
XLogP8.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]-4-(4-propylcyclohexyl)benzene
CID 118595774
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
2-[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl]-5-butyloxane
CID 126765275
1-[4-(2,3-difluoro-4-pentoxyphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730650
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
5-[2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)phenyl]-2-pentoxyoxane
CID 126765460
1-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]-2,3-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 67738211
2,3-difluoro-1-[3-fluoro-4-(4-methylcyclohexyl)phenyl]-4-propoxybenzene
CID 59874030
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-propoxybenzene
CID 67737810
2,3-difluoro-1-[4-[3-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]-4-octoxybenzene
CID 67730257
1-butoxy-2,3-difluoro-4-[4-[3-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]benzene
CID 67737929

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene?
The IUPAC name of 1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene (CID 141107099) is 1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene.
What is the SMILES notation for 1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene?
The canonical SMILES for 1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene is CCCCC1CCC(c2ccc(-c3ccc(OCCC)c(F)c3)c(F)c2F)CC1.
What is the InChIKey of 1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene?
The InChIKey is MHQYYCISBMPDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3O/c1-3-5-6-17-7-9-18(10-8-17)20-12-13-21(25(28)24(20)27)19-11-14-23(22(26)16-19)29-15-4-2/h11-14,16-18H,3-10,15H2,1-2H3.
What are the key properties of 1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene?
1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene has a molecular weight of 404.52 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylcyclohexyl)-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene is sourced from PubChem (CID 141107099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).