1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene

C21H29F3O2 — CID 20596725

IUPAC1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene
SMILESCC1CCC(C2CCC(C(F)(F)Oc3ccc(OCF)cc3)CC2)CC1
InChIInChI=1S/C21H29F3O2/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)21(23,24)26-20-12-10-19(11-13-20)25-14-22/h10-13,15-18H,2-9,14H2,1H3
InChIKeyZDSWZQHWLLVOQM-UHFFFAOYSA-N
MW370.46 g/mol
LogP6.60
Rot. Bonds6

About 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene

1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene (PubChem CID 20596725) has the molecular formula C21H29F3O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene.

Molecular Properties

Compound Name1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene
PubChem CID20596725
Molecular FormulaC21H29F3O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene
SMILESCC1CCC(C2CCC(C(F)(F)Oc3ccc(OCF)cc3)CC2)CC1
InChIInChI=1S/C21H29F3O2/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)21(23,24)26-20-12-10-19(11-13-20)25-14-22/h10-13,15-18H,2-9,14H2,1H3
InChIKeyZDSWZQHWLLVOQM-UHFFFAOYSA-N
XLogP6.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene?
The IUPAC name of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene (CID 20596725) is 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene.
What is the SMILES notation for 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene?
The canonical SMILES for 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene is CC1CCC(C2CCC(C(F)(F)Oc3ccc(OCF)cc3)CC2)CC1.
What is the InChIKey of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene?
The InChIKey is ZDSWZQHWLLVOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O2/c1-15-2-4-16(5-3-15)17-6-8-18(9-7-17)21(23,24)26-20-12-10-19(11-13-20)25-14-22/h10-13,15-18H,2-9,14H2,1H3.
What are the key properties of 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene?
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene has a molecular weight of 370.46 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-(fluoromethoxy)benzene is sourced from PubChem (CID 20596725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).