1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene

C26H21F7O — CID 135223756

IUPAC1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
SMILESCC1CCC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C26H21F7O/c1-14-2-4-15(5-3-14)16-6-8-18(9-7-16)26(32,33)34-22-11-10-19(23(29)25(22)31)17-12-20(27)24(30)21(28)13-17/h6-15H,2-5H2,1H3
InChIKeyHKUZQPPSGADQED-UHFFFAOYSA-N
MW482.44 g/mol
LogP8.47
Rot. Bonds5

About 1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene

1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene (PubChem CID 135223756) has the molecular formula C26H21F7O and a molecular weight of 482.44 g/mol. Its IUPAC name is 1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
PubChem CID135223756
Molecular FormulaC26H21F7O
Molecular Weight482.44 g/mol
Exact Mass482.15
IUPAC Name1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
SMILESCC1CCC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1
InChIInChI=1S/C26H21F7O/c1-14-2-4-15(5-3-14)16-6-8-18(9-7-16)26(32,33)34-22-11-10-19(23(29)25(22)31)17-12-20(27)24(30)21(28)13-17/h6-15H,2-5H2,1H3
InChIKeyHKUZQPPSGADQED-UHFFFAOYSA-N
XLogP8.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 58.47
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

5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 145464058
2,3-difluoro-1-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-4-(trifluoromethoxy)benzene
CID 165070787
5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene
CID 22883418
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;ethane
CID 145464155
1-[difluoro-(4-methylcyclohexyl)methoxy]-4-[4-[(3,4-difluorophenoxy)-difluoromethyl]phenyl]-2,3-difluorobenzene
CID 135223725
2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene
CID 135223746
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118601260
1-(4-tert-butylphenyl)-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 91439286
1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+)
CID 18720934
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene
CID 129159361
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene (CID 135223756) is 1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene is CC1CCC(c2ccc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3F)cc2)CC1.
What is the InChIKey of 1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
The InChIKey is HKUZQPPSGADQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F7O/c1-14-2-4-15(5-3-14)16-6-8-18(9-7-16)26(32,33)34-22-11-10-19(23(29)25(22)31)17-12-20(27)24(30)21(28)13-17/h6-15H,2-5H2,1H3.
What are the key properties of 1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene?
1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene has a molecular weight of 482.44 g/mol, XLogP of 8.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 135223756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).