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

C28H34ClF3O — CID 18344087

IUPAC1-chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]phenyl]-2-fluorobenzene
SMILESCOCC1CCC(C(F)(F)CC2CCC(c3ccc(-c4ccc(Cl)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C28H34ClF3O/c1-33-18-20-4-13-25(14-5-20)28(31,32)17-19-2-6-21(7-3-19)22-8-10-23(11-9-22)24-12-15-26(29)27(30)16-24/h8-12,15-16,19-21,25H,2-7,13-14,17-18H2,1H3
InChIKeyJRDVENSTVPRBPA-UHFFFAOYSA-N
MW479.03 g/mol
LogP8.90
Rot. Bonds7

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

1-chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]phenyl]-2-fluorobenzene (PubChem CID 18344087) has the molecular formula C28H34ClF3O and a molecular weight of 479.03 g/mol. Its IUPAC name is 1-chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]phenyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]phenyl]-2-fluorobenzene
PubChem CID18344087
Molecular FormulaC28H34ClF3O
Molecular Weight479.03 g/mol
Exact Mass478.23
IUPAC Name1-chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]phenyl]-2-fluorobenzene
SMILESCOCC1CCC(C(F)(F)CC2CCC(c3ccc(-c4ccc(Cl)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C28H34ClF3O/c1-33-18-20-4-13-25(14-5-20)28(31,32)17-19-2-6-21(7-3-19)22-8-10-23(11-9-22)24-12-15-26(29)27(30)16-24/h8-12,15-16,19-21,25H,2-7,13-14,17-18H2,1H3
InChIKeyJRDVENSTVPRBPA-UHFFFAOYSA-N
XLogP8.90
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 ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]phenyl]-2-fluorobenzene?
The IUPAC name of 1-chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]phenyl]-2-fluorobenzene (CID 18344087) is 1-chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]phenyl]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]phenyl]-2-fluorobenzene?
The canonical SMILES for 1-chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]phenyl]-2-fluorobenzene is COCC1CCC(C(F)(F)CC2CCC(c3ccc(-c4ccc(Cl)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of 1-chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]phenyl]-2-fluorobenzene?
The InChIKey is JRDVENSTVPRBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF3O/c1-33-18-20-4-13-25(14-5-20)28(31,32)17-19-2-6-21(7-3-19)22-8-10-23(11-9-22)24-12-15-26(29)27(30)16-24/h8-12,15-16,19-21,25H,2-7,13-14,17-18H2,1H3.
What are the key properties of 1-chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]phenyl]-2-fluorobenzene?
1-chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]phenyl]-2-fluorobenzene has a molecular weight of 479.03 g/mol, XLogP of 8.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-[4-[2,2-difluoro-2-[4-(methoxymethyl)cyclohexyl]ethyl]cyclohexyl]phenyl]-2-fluorobenzene is sourced from PubChem (CID 18344087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).