2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene

C20H10ClF7O — CID 129159287

IUPAC2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene
SMILESCc1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)c(Cl)c1F
InChIInChI=1S/C20H10ClF7O/c1-9-2-5-13(17(21)18(9)25)20(27,28)29-11-3-4-12(14(22)8-11)10-6-15(23)19(26)16(24)7-10/h2-8H,1H3
InChIKeyWRPHOYOQHKAYMA-UHFFFAOYSA-N
MW434.74 g/mol
LogP7.14
Rot. Bonds4

About 2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene

2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene (PubChem CID 129159287) has the molecular formula C20H10ClF7O and a molecular weight of 434.74 g/mol. Its IUPAC name is 2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene.

Molecular Properties

Compound Name2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene
PubChem CID129159287
Molecular FormulaC20H10ClF7O
Molecular Weight434.74 g/mol
Exact Mass434.03
IUPAC Name2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene
SMILESCc1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)c(Cl)c1F
InChIInChI=1S/C20H10ClF7O/c1-9-2-5-13(17(21)18(9)25)20(27,28)29-11-3-4-12(14(22)8-11)10-6-15(23)19(26)16(24)7-10/h2-8H,1H3
InChIKeyWRPHOYOQHKAYMA-UHFFFAOYSA-N
XLogP7.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.74
LogP ≤ 57.14
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

2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene
CID 118592783
1-[[4-[3,5-difluoro-4-(fluoromethyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-methylbenzene
CID 129159440
1-[difluoro-[3-fluoro-4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-2,3-difluoro-4-methylbenzene
CID 129159536
1-[difluoro-[3-fluoro-4-(4-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-methylbenzene
CID 129159452
5-[4-[(2-chloro-3-fluorophenyl)-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 144684832
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-methylbenzene
CID 118604500
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene
CID 118592657
5-(2-chloro-6-fluorophenyl)-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene
CID 144554068
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59327968
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 118603334
5-[4-[4-[difluoro-[2-fluoro-4-[(E)-4-(4-methylphenyl)but-3-enyl]phenyl]methoxy]-2-fluorophenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 145464313
3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 118900691

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene?
The IUPAC name of 2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene (CID 129159287) is 2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene.
What is the SMILES notation for 2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene?
The canonical SMILES for 2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene is Cc1ccc(C(F)(F)Oc2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)c(Cl)c1F.
What is the InChIKey of 2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene?
The InChIKey is WRPHOYOQHKAYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF7O/c1-9-2-5-13(17(21)18(9)25)20(27,28)29-11-3-4-12(14(22)8-11)10-6-15(23)19(26)16(24)7-10/h2-8H,1H3.
What are the key properties of 2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene?
2-chloro-1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene has a molecular weight of 434.74 g/mol, XLogP of 7.14, 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-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3-fluoro-4-methylbenzene is sourced from PubChem (CID 129159287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).