Flutriafol Impurity A

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CAS Number

124774-27-2

Synonyms

1- (2-fluorophenyl) -1- (4-fluorophenyl) -2- (4H-1,2,4-triazol-4-yl) ethanol; Flutriafol Impurity A

Molecular Formula

C16H13F2N3O

Molecular Weight

301.3

API Name

Flutriafol

Chemical Information

Flutriafol Impurity A

CAS Number	124774-27-2
PubChem CID	23172720
IUPAC Name	1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-4-yl)ethanol
Molecular Formula	C16H13F2N3O
Molecular Weight	301.29
XLogP	1.9
Topological Polar Surface Area	50.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	359

SMILES

C1=CC=C(C(=C1)C(CN2C=NN=C2)(C3=CC=C(C=C3)F)O)F

InChI

InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-10-19-20-11-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2

InChIKey

AVRBOWUBROGTNG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 124774-27-2

CID: 23172720

Formula: C16H13F2N3O

MW: 301.29

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	301.29
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	301.10266837
Monoisotopic Mass	301.10266837
Topological Polar Surface Area	50.9 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	359
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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