4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene

C26H32F2 — CID 122367001

IUPAC4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene
SMILESCCC1CCC(C2CCC(c3ccc(-c4ccc(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C26H32F2/c1-2-18-3-5-19(6-4-18)20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-15-16-25(27)26(28)17-24/h11-21H,2-10H2,1H3
InChIKeyMWTNHMQXSIWVJZ-UHFFFAOYSA-N
MW382.54 g/mol
LogP8.12
Rot. Bonds4

About 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene

4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene (PubChem CID 122367001) has the molecular formula C26H32F2 and a molecular weight of 382.54 g/mol. Its IUPAC name is 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene.

Molecular Properties

Compound Name4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene
PubChem CID122367001
Molecular FormulaC26H32F2
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene
SMILESCCC1CCC(C2CCC(c3ccc(-c4ccc(F)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C26H32F2/c1-2-18-3-5-19(6-4-18)20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-15-16-25(27)26(28)17-24/h11-21H,2-10H2,1H3
InChIKeyMWTNHMQXSIWVJZ-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene?
The IUPAC name of 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene (CID 122367001) is 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene.
What is the SMILES notation for 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene?
The canonical SMILES for 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene is CCC1CCC(C2CCC(c3ccc(-c4ccc(F)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene?
The InChIKey is MWTNHMQXSIWVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2/c1-2-18-3-5-19(6-4-18)20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-15-16-25(27)26(28)17-24/h11-21H,2-10H2,1H3.
What are the key properties of 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene?
4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene has a molecular weight of 382.54 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene is sourced from PubChem (CID 122367001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).