1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene

C28H28ClF3O — CID 18344078

IUPAC1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene
SMILESCOCc1ccc(-c2ccc(C3CCC(C(F)(F)Cc4ccc(Cl)c(F)c4)CC3)cc2)cc1
InChIInChI=1S/C28H28ClF3O/c1-33-18-19-2-5-21(6-3-19)22-7-9-23(10-8-22)24-11-13-25(14-12-24)28(31,32)17-20-4-15-26(29)27(30)16-20/h2-10,15-16,24-25H,11-14,17-18H2,1H3
InChIKeyHVXVAONWXWWNPV-UHFFFAOYSA-N
MW472.98 g/mol
LogP8.44
Rot. Bonds7

About 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene

1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene (PubChem CID 18344078) has the molecular formula C28H28ClF3O and a molecular weight of 472.98 g/mol. Its IUPAC name is 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene
PubChem CID18344078
Molecular FormulaC28H28ClF3O
Molecular Weight472.98 g/mol
Exact Mass472.18
IUPAC Name1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene
SMILESCOCc1ccc(-c2ccc(C3CCC(C(F)(F)Cc4ccc(Cl)c(F)c4)CC3)cc2)cc1
InChIInChI=1S/C28H28ClF3O/c1-33-18-19-2-5-21(6-3-19)22-7-9-23(10-8-22)24-11-13-25(14-12-24)28(31,32)17-20-4-15-26(29)27(30)16-20/h2-10,15-16,24-25H,11-14,17-18H2,1H3
InChIKeyHVXVAONWXWWNPV-UHFFFAOYSA-N
XLogP8.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,1'-Biphenyl, 4'-(butoxymethyl)-2-chloro-
CID 3066109
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(phenylmethyl)-
CID 3067142
3-Methyl-2-(p-chlorophenyl)butyl m-(trifluoromethyl)benzyl ether
CID 21604655
3-Methyl-2-(p-chlorophenyl)butyl pentafluorobenzyl ether
CID 21604656
(2S,3S)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane
CID 12192756
(2S,3R)-2-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]oxirane
CID 134928458
Cetirizine Impurity 29
CID 15555312
1-Chloro-4-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]propan-2-yl]benzene
CID 21604658
2-Fluoro-1-(methoxymethyl)-4-[4-[4-(4-pent-4-enylcyclohexyl)phenyl]phenyl]benzene
CID 17771173
1-[4-[4-(4-Ethenylcyclohexyl)phenyl]phenyl]-2-fluoro-4-(methoxymethyl)benzene
CID 17771182
4-(4-Ethenylcyclohexyl)-2-fluoro-1-[4-[4-(methoxymethyl)phenyl]phenyl]benzene
CID 17771190
1-(4-Ethenylcyclohexyl)-2-fluoro-4-[4-[4-(1-methoxypropyl)phenyl]phenyl]benzene
CID 17771197

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene?
The IUPAC name of 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene (CID 18344078) is 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene is COCc1ccc(-c2ccc(C3CCC(C(F)(F)Cc4ccc(Cl)c(F)c4)CC3)cc2)cc1.
What is the InChIKey of 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene?
The InChIKey is HVXVAONWXWWNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3O/c1-33-18-19-2-5-21(6-3-19)22-7-9-23(10-8-22)24-11-13-25(14-12-24)28(31,32)17-20-4-15-26(29)27(30)16-20/h2-10,15-16,24-25H,11-14,17-18H2,1H3.
What are the key properties of 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene?
1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene has a molecular weight of 472.98 g/mol, XLogP of 8.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)phenyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene is sourced from PubChem (CID 18344078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).