2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile

C17H14F4N2O2 — CID 47485502

IUPAC2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile
SMILESN#Cc1c(F)cccc1NCC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F4N2O2/c18-15-2-1-3-16(14(15)8-22)23-9-12(24)10-25-13-6-4-11(5-7-13)17(19,20)21/h1-7,12,23-24H,9-10H2
InChIKeyQSEMQXVMMIBYCN-UHFFFAOYSA-N
MW354.30 g/mol
LogP3.57
Rot. Bonds6

About 2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile

2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile (PubChem CID 47485502) has the molecular formula C17H14F4N2O2 and a molecular weight of 354.30 g/mol. Its IUPAC name is 2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile
PubChem CID47485502
Molecular FormulaC17H14F4N2O2
Molecular Weight354.30 g/mol
Exact Mass354.10
IUPAC Name2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile
SMILESN#Cc1c(F)cccc1NCC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F4N2O2/c18-15-2-1-3-16(14(15)8-22)23-9-12(24)10-25-13-6-4-11(5-7-13)17(19,20)21/h1-7,12,23-24H,9-10H2
InChIKeyQSEMQXVMMIBYCN-UHFFFAOYSA-N
XLogP3.57
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
1-(2,3-difluoroanilino)-3-(4-fluorophenoxy)propan-2-ol
CID 61074852
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
4-[3-(2-chloroanilino)-2-hydroxypropoxy]benzonitrile
CID 60720665
1-(tert-butylamino)-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propan-2-ol
CID 70134512
2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile
CID 81093722
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]acetamide
CID 60583798
4,4-dimethyl-1-[4-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241739
3-(2-cyano-3-fluoroanilino)-2-methoxypropanoic acid
CID 106108357
3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenoxy]methyl]propanenitrile
CID 103368324
2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile
CID 43580160
1-(3-bromo-2-methylanilino)-3-(4-fluorophenoxy)propan-2-ol
CID 107633833

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile (CID 47485502) is 2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile is N#Cc1c(F)cccc1NCC(O)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile?
The InChIKey is QSEMQXVMMIBYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O2/c18-15-2-1-3-16(14(15)8-22)23-9-12(24)10-25-13-6-4-11(5-7-13)17(19,20)21/h1-7,12,23-24H,9-10H2.
What are the key properties of 2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile?
2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile has a molecular weight of 354.30 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]amino]benzonitrile is sourced from PubChem (CID 47485502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).