4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl

C22H15F7O — CID 20654145

IUPAC2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
SMILESCCCC1=CC=C(C=C1)C2=CC(=C(C(=C2)F)C(OC3=CC(=C(C(=C3)F)F)F)(F)F)F
InChIInChI=1S/C22H15F7O/c1-2-3-12-4-6-13(7-5-12)14-8-16(23)20(17(24)9-14)22(28,29)30-15-10-18(25)21(27)19(26)11-15/h4-11H,2-3H2,1H3
InChIKeyYJUHXJQZJUQYJJ-UHFFFAOYSA-N
MW428.30 g/mol
LogP7.60
Rot. Bonds6

About 4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl

4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl (PubChem CID 20654145) has the molecular formula C22H15F7O and a molecular weight of 428.30 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene.

Molecular Properties

Compound Name4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl
PubChem CID20654145
Molecular FormulaC22H15F7O
Molecular Weight428.30 g/mol
Exact Mass428.10
IUPAC Name2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
SMILESCCCC1=CC=C(C=C1)C2=CC(=C(C(=C2)F)C(OC3=CC(=C(C(=C3)F)F)F)(F)F)F
InChIInChI=1S/C22H15F7O/c1-2-3-12-4-6-13(7-5-12)14-8-16(23)20(17(24)9-14)22(28,29)30-15-10-18(25)21(27)19(26)11-15/h4-11H,2-3H2,1H3
InChIKeyYJUHXJQZJUQYJJ-UHFFFAOYSA-N
XLogP7.60
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity516

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.30
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-Biphenylyl phenyl ether
CID 81220
Halfenprox
CID 10140464
1,1'-Biphenyl, mixt. with 1,1'-oxybis(benzene)
CID 24670
1-Phenoxy-4-phenylbenzene
CID 77986
1-(Benzyloxy)-2-(2-phenylethyl)benzene
CID 11973811
Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067125
1~4~-Ethyl-3~4~-(trifluoromethoxy)-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-dodecahydro-1~1~,2~1~:2~4~,3~1~-terphenyl
CID 604782
Benzene, decylphenoxy-
CID 112304
1,1-Di-(4-methoxyphenyl)-1-[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]methyl chloride
CID 11556836
1,1-Di-(4-methoxyphenyl)-1-[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]methanol
CID 16218252
1,4-bis[(E)-2-[3-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625069
beta,beta'-(1,4-Phenylene)bis((E)-4-(trifluoromethoxy)styrene)
CID 23625072

Frequently Asked Questions

What is the IUPAC name of 4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl?
The IUPAC name of 4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl (CID 20654145) is 2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene.
What is the SMILES notation for 4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl?
The canonical SMILES for 4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl is CCCC1=CC=C(C=C1)C2=CC(=C(C(=C2)F)C(OC3=CC(=C(C(=C3)F)F)F)(F)F)F.
What is the InChIKey of 4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl?
The InChIKey is YJUHXJQZJUQYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F7O/c1-2-3-12-4-6-13(7-5-12)14-8-16(23)20(17(24)9-14)22(28,29)30-15-10-18(25)21(27)19(26)11-15/h4-11H,2-3H2,1H3.
What are the key properties of 4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl?
4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl has a molecular weight of 428.30 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(Difluoro(3,4,5-trifluorophenoxy)methyl)-3,5-difluoro-4'-propyl-1,1'-biphenyl is sourced from PubChem (CID 20654145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).