6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene

C30H28F8O — CID 118900566

IUPAC6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene
SMILESCC1CCC(C2CCC(C(F)(F)Oc3ccc(-c4cc(F)c5c(F)c(F)c(F)cc5c4)c(F)c3F)CC2)CC1
InChIInChI=1S/C30H28F8O/c1-15-2-4-16(5-3-15)17-6-8-20(9-7-17)30(37,38)39-24-11-10-21(26(33)28(24)35)18-12-19-14-23(32)27(34)29(36)25(19)22(31)13-18/h10-17,20H,2-9H2,1H3
InChIKeyNQCLYQADKLEFKK-UHFFFAOYSA-N
MW556.54 g/mol
LogP9.95
Rot. Bonds5

About 6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene

6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene (PubChem CID 118900566) has the molecular formula C30H28F8O and a molecular weight of 556.54 g/mol. Its IUPAC name is 6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene.

Molecular Properties

Compound Name6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene
PubChem CID118900566
Molecular FormulaC30H28F8O
Molecular Weight556.54 g/mol
Exact Mass556.20
IUPAC Name6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene
SMILESCC1CCC(C2CCC(C(F)(F)Oc3ccc(-c4cc(F)c5c(F)c(F)c(F)cc5c4)c(F)c3F)CC2)CC1
InChIInChI=1S/C30H28F8O/c1-15-2-4-16(5-3-15)17-6-8-20(9-7-17)30(37,38)39-24-11-10-21(26(33)28(24)35)18-12-19-14-23(32)27(34)29(36)25(19)22(31)13-18/h10-17,20H,2-9H2,1H3
InChIKeyNQCLYQADKLEFKK-UHFFFAOYSA-N
XLogP9.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.54
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 121354195
1-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 134477175
1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene
CID 135223725
1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 135223756
5-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2-fluoro-1,3-dimethylbenzene
CID 20793286
5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene
CID 144902461
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 18352363
1-[4-[(4-ethenylcyclohexyl)-difluoromethoxy]-2-fluorophenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118601271
3-[4-(3,4-difluorophenyl)phenyl]-7-[difluoro-(4-propylcyclohexyl)methoxy]-1,2,8-trifluoronaphthalene
CID 118894707
4-[difluoro-(4-methylcyclohexyl)methoxy]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 59641363
2,3-difluoro-1-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-4-(trifluoromethoxy)benzene
CID 165070787
6-[difluoro-[4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]methoxy]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
CID 138468331

Frequently Asked Questions

What is the IUPAC name of 6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene?
The IUPAC name of 6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene (CID 118900566) is 6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene.
What is the SMILES notation for 6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene?
The canonical SMILES for 6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene is CC1CCC(C2CCC(C(F)(F)Oc3ccc(-c4cc(F)c5c(F)c(F)c(F)cc5c4)c(F)c3F)CC2)CC1.
What is the InChIKey of 6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene?
The InChIKey is NQCLYQADKLEFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F8O/c1-15-2-4-16(5-3-15)17-6-8-20(9-7-17)30(37,38)39-24-11-10-21(26(33)28(24)35)18-12-19-14-23(32)27(34)29(36)25(19)22(31)13-18/h10-17,20H,2-9H2,1H3.
What are the key properties of 6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene?
6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene has a molecular weight of 556.54 g/mol, XLogP of 9.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-2,3-difluorophenyl]-1,2,3,8-tetrafluoronaphthalene is sourced from PubChem (CID 118900566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).