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

C28H34ClF3O — CID 18344076

IUPAC1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene
SMILESCOCC1CCC(c2ccc(C3CCC(C(F)(F)Cc4ccc(Cl)c(F)c4)CC3)cc2)CC1
InChIInChI=1S/C28H34ClF3O/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/h4,7-10,15-16,19,21,24-25H,2-3,5-6,11-14,17-18H2,1H3
InChIKeySRZAVCWIZQIRJT-UHFFFAOYSA-N
MW479.03 g/mol
LogP8.55
Rot. Bonds7

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

1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene (PubChem CID 18344076) has the molecular formula C28H34ClF3O and a molecular weight of 479.03 g/mol. Its IUPAC name is 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene
PubChem CID18344076
Molecular FormulaC28H34ClF3O
Molecular Weight479.03 g/mol
Exact Mass478.23
IUPAC Name1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene
SMILESCOCC1CCC(c2ccc(C3CCC(C(F)(F)Cc4ccc(Cl)c(F)c4)CC3)cc2)CC1
InChIInChI=1S/C28H34ClF3O/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/h4,7-10,15-16,19,21,24-25H,2-3,5-6,11-14,17-18H2,1H3
InChIKeySRZAVCWIZQIRJT-UHFFFAOYSA-N
XLogP8.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.03
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-4-[4-[2,2-difluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]phenyl]-2-fluorobenzene
CID 18344083
1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene
CID 158978901
1-(difluoromethoxy)-4-[2,2-difluoro-2-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18344097
2-fluoro-4-[4-[4-(methoxymethyl)cyclohexyl]butyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 54397674
1-chloro-4-(3-chloro-2-cyclopropyl-2-methylpropyl)-2-fluorobenzene
CID 107893302
2-[4-[4-[1,1-difluoro-2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexyl]phenyl]-5-propylpyrimidine;hydrofluoride
CID 158628335
[4-[4-[2-(4-chloro-3-fluorophenyl)ethyl]phenyl]cyclohexyl]-methylsilane
CID 137327410
1-chloro-2-fluoro-4-[2-fluoro-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54224272
1-chloro-4-[4-[3-(4-ethylcyclohexyl)propyl]cyclohexyl]-2-fluorobenzene
CID 139725228
2-(4-chloro-3-fluorophenyl)-1-(4-cyclopropylphenyl)ethanol
CID 107883644
2-chloro-1,3-difluoro-5-[2-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]phenyl]ethyl]benzene
CID 54430523
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411830

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene?
The IUPAC name of 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene (CID 18344076) is 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]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)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene?
The InChIKey is SRZAVCWIZQIRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF3O/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/h4,7-10,15-16,19,21,24-25H,2-3,5-6,11-14,17-18H2,1H3.
What are the key properties of 1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene?
1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene has a molecular weight of 479.03 g/mol, XLogP of 8.55, 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)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene is sourced from PubChem (CID 18344076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).