1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene

C25H36ClF3O — CID 139947280

IUPAC1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene
SMILESCCCCC1CCC(C2CCC(CCc3ccc(Cl)c(F)c3OC(F)F)CC2)CC1
InChIInChI=1S/C25H36ClF3O/c1-2-3-4-17-5-10-19(11-6-17)20-12-7-18(8-13-20)9-14-21-15-16-22(26)23(27)24(21)30-25(28)29/h15-20,25H,2-14H2,1H3
InChIKeyJPHANIDBZQVLQH-UHFFFAOYSA-N
MW445.01 g/mol
LogP8.82
Rot. Bonds9

About 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene

1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene (PubChem CID 139947280) has the molecular formula C25H36ClF3O and a molecular weight of 445.01 g/mol. Its IUPAC name is 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene.

Molecular Properties

Compound Name1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene
PubChem CID139947280
Molecular FormulaC25H36ClF3O
Molecular Weight445.01 g/mol
Exact Mass444.24
IUPAC Name1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene
SMILESCCCCC1CCC(C2CCC(CCc3ccc(Cl)c(F)c3OC(F)F)CC2)CC1
InChIInChI=1S/C25H36ClF3O/c1-2-3-4-17-5-10-19(11-6-17)20-12-7-18(8-13-20)9-14-21-15-16-22(26)23(27)24(21)30-25(28)29/h15-20,25H,2-14H2,1H3
InChIKeyJPHANIDBZQVLQH-UHFFFAOYSA-N
XLogP8.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.01
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene?
The IUPAC name of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene (CID 139947280) is 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene.
What is the SMILES notation for 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene?
The canonical SMILES for 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene is CCCCC1CCC(C2CCC(CCc3ccc(Cl)c(F)c3OC(F)F)CC2)CC1.
What is the InChIKey of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene?
The InChIKey is JPHANIDBZQVLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClF3O/c1-2-3-4-17-5-10-19(11-6-17)20-12-7-18(8-13-20)9-14-21-15-16-22(26)23(27)24(21)30-25(28)29/h15-20,25H,2-14H2,1H3.
What are the key properties of 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene?
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene has a molecular weight of 445.01 g/mol, XLogP of 8.82, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene is sourced from PubChem (CID 139947280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).