1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene

C14H7ClF6O3S — CID 122506359

IUPAC1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(C(F)F)c1)C(F)(F)F
InChIInChI=1S/C14H7ClF6O3S/c15-7-3-8(16)5-9(4-7)24-12-2-1-10(6-11(12)13(17)18)25(22,23)14(19,20)21/h1-6,13H
InChIKeyYFYNWXCRDHBCSY-UHFFFAOYSA-N
MW404.72 g/mol
LogP5.50
Rot. Bonds4

About 1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene

1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene (PubChem CID 122506359) has the molecular formula C14H7ClF6O3S and a molecular weight of 404.72 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene
PubChem CID122506359
Molecular FormulaC14H7ClF6O3S
Molecular Weight404.72 g/mol
Exact Mass403.97
IUPAC Name1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(C(F)F)c1)C(F)(F)F
InChIInChI=1S/C14H7ClF6O3S/c15-7-3-8(16)5-9(4-7)24-12-2-1-10(6-11(12)13(17)18)25(22,23)14(19,20)21/h1-6,13H
InChIKeyYFYNWXCRDHBCSY-UHFFFAOYSA-N
XLogP5.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.72
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Chloro-5-fluorophenoxy)-5-(trifluoromethylsulfonyl)benzonitrile
CID 117947131
[2-(3-Chloro-5-fluorophenoxy)-5-(trifluoromethylsulfonyl)phenyl]methanol
CID 117942479
6-(3-Chloro-5-fluorophenoxy)-3-(difluoromethylsulfonyl)-2-methylbenzonitrile
CID 117942180
1-(3-Chloro-5-fluorophenoxy)-2-(difluoromethyl)-3-methyl-4-methylsulfonylbenzene
CID 117942195
3-[3-Chloro-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile
CID 117942365
3-(3-Chloro-5-fluorophenoxy)-2-(difluoromethyl)-6-methylsulfonylbenzonitrile
CID 117942371
3-Chloro-1-(3-chloro-5-fluorophenoxy)-2-methyl-4-(trifluoromethylsulfonyl)benzene
CID 117942411
1-(3-Chloro-5-fluorophenoxy)-4-(difluoromethylsulfonyl)-2-methylbenzene
CID 117942418
2-Chloro-6-(3-cyano-5-fluorophenoxy)-3-(difluoromethylsulfonyl)benzonitrile
CID 117942541
3-Bromo-1-(3-chloro-5-fluorophenoxy)-2-methyl-4-(trifluoromethylsulfonyl)benzene
CID 117942657
6-(3-Chloro-5-fluorophenoxy)-2-fluoro-3-(trifluoromethylsulfonyl)benzonitrile
CID 117942793
2-(3-Chloro-5-fluorophenoxy)-5-(trifluoromethylsulfonyl)benzaldehyde
CID 117947132

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene (CID 122506359) is 1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene is O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(C(F)F)c1)C(F)(F)F.
What is the InChIKey of 1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene?
The InChIKey is YFYNWXCRDHBCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF6O3S/c15-7-3-8(16)5-9(4-7)24-12-2-1-10(6-11(12)13(17)18)25(22,23)14(19,20)21/h1-6,13H.
What are the key properties of 1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene?
1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene has a molecular weight of 404.72 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 122506359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).