5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene

C25H25ClF8O — CID 22080153

IUPAC5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene
SMILESCCCCC1CCC(c2cc(F)c(-c3ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)c(F)c2)CC1
InChIInChI=1S/C25H25ClF8O/c1-2-3-4-14-5-7-15(8-6-14)17-12-19(27)22(20(28)13-17)16-9-10-21(18(26)11-16)35-25(33,34)23(29)24(30,31)32/h9-15,23H,2-8H2,1H3
InChIKeyOGASSGPLWSXICW-UHFFFAOYSA-N
MW528.91 g/mol
LogP9.62
Rot. Bonds8

About 5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene

5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene (PubChem CID 22080153) has the molecular formula C25H25ClF8O and a molecular weight of 528.91 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene
PubChem CID22080153
Molecular FormulaC25H25ClF8O
Molecular Weight528.91 g/mol
Exact Mass528.15
IUPAC Name5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene
SMILESCCCCC1CCC(c2cc(F)c(-c3ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)c(F)c2)CC1
InChIInChI=1S/C25H25ClF8O/c1-2-3-4-14-5-7-15(8-6-14)17-12-19(27)22(20(28)13-17)16-9-10-21(18(26)11-16)35-25(33,34)23(29)24(30,31)32/h9-15,23H,2-8H2,1H3
InChIKeyOGASSGPLWSXICW-UHFFFAOYSA-N
XLogP9.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.91
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene with MolForge

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Related Compounds

1-(4-Methoxyphenyl)-1-[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]-1-phenylmethyl chloride
CID 16218243
2-Chloro-1-[[3-(difluoromethyl)phenyl]methoxy]-4-(trifluoromethyl)benzene
CID 155146174
3-Chloro-4-ethoxyneophyl 3-phenoxybenzyl ether
CID 3067183
Benzene, 4-((2-(3-chloro-4-ethoxyphenyl)-2-methylpropoxy)methyl)-1-fluoro-2-phenoxy-
CID 3068497
dFPO-CF2-5cHdFP
CID 20653800
4-Butoxy-4''-chloro-3-fluoro-1,1':4',1''-terphenyl
CID 23391142
4''-Chloro-4-ethoxy-2'-fluoro-1,1':4',1''-terphenyl
CID 23391196
3cHdFEtOtFB
CID 162516344
1-Chloro-2-[4-(trifluoromethyl)phenoxy]benzene
CID 91128117
1,1'-Biphenyl, 3-chloro-4-methoxy-
CID 609092
3-Chloro-4,4'-dimethoxybiphenyl
CID 58270167
2-Chloro-1-(4-methoxyphenoxy)-4-(trifluoromethyl)benzene
CID 20524725

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene?
The IUPAC name of 5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene (CID 22080153) is 5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene?
The canonical SMILES for 5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene is CCCCC1CCC(c2cc(F)c(-c3ccc(OC(F)(F)C(F)C(F)(F)F)c(Cl)c3)c(F)c2)CC1.
What is the InChIKey of 5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene?
The InChIKey is OGASSGPLWSXICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF8O/c1-2-3-4-14-5-7-15(8-6-14)17-12-19(27)22(20(28)13-17)16-9-10-21(18(26)11-16)35-25(33,34)23(29)24(30,31)32/h9-15,23H,2-8H2,1H3.
What are the key properties of 5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene?
5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene has a molecular weight of 528.91 g/mol, XLogP of 9.62, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-2-[3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-1,3-difluorobenzene is sourced from PubChem (CID 22080153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).