2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene

C20H11ClF6O — CID 135223746

IUPAC2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene
SMILESCc1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2Cl)cc1
InChIInChI=1S/C20H11ClF6O/c1-10-2-4-12(5-3-10)20(26,27)28-16-7-6-13(18(24)17(16)21)11-8-14(22)19(25)15(23)9-11/h2-9H,1H3
InChIKeyFHMONLFYUYPBMG-UHFFFAOYSA-N
MW416.75 g/mol
LogP7.00
Rot. Bonds4

About 2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene

2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene (PubChem CID 135223746) has the molecular formula C20H11ClF6O and a molecular weight of 416.75 g/mol. Its IUPAC name is 2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene
PubChem CID135223746
Molecular FormulaC20H11ClF6O
Molecular Weight416.75 g/mol
Exact Mass416.04
IUPAC Name2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene
SMILESCc1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2Cl)cc1
InChIInChI=1S/C20H11ClF6O/c1-10-2-4-12(5-3-10)20(26,27)28-16-7-6-13(18(24)17(16)21)11-8-14(22)19(25)15(23)9-11/h2-9H,1H3
InChIKeyFHMONLFYUYPBMG-UHFFFAOYSA-N
XLogP7.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.75
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 135223702
1-[difluoro-(4-methylphenyl)methoxy]-2,3-difluoro-4-(4-fluorophenyl)benzene
CID 135223742
1-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 135223713
1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane
CID 145331542
5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene
CID 145464102
1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 135223756
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 118603334
1-[(4-but-3-enylphenyl)-difluoromethoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118601260
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 118601461
3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 118601280
5-[difluoro-(4-methylphenyl)methoxy]-1,3-difluoro-2-methylbenzene
CID 21138604
2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene
CID 129159287

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene (CID 135223746) is 2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene is Cc1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2Cl)cc1.
What is the InChIKey of 2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene?
The InChIKey is FHMONLFYUYPBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF6O/c1-10-2-4-12(5-3-10)20(26,27)28-16-7-6-13(18(24)17(16)21)11-8-14(22)19(25)15(23)9-11/h2-9H,1H3.
What are the key properties of 2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene?
2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene has a molecular weight of 416.75 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[difluoro-(4-methylphenyl)methoxy]-3-fluoro-4-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 135223746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).