2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile

C12H6ClF4N3S — CID 168582578

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(F)ccc(C(F)(F)F)c1NCc1cnc(Cl)s1
InChIInChI=1S/C12H6ClF4N3S/c13-11-20-5-6(21-11)4-19-10-7(3-18)9(14)2-1-8(10)12(15,16)17/h1-2,5,19H,4H2
InChIKeyWKHSKTFFYZVPDY-UHFFFAOYSA-N
MW335.71 g/mol
LogP4.44
Rot. Bonds3

About 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile

2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile (PubChem CID 168582578) has the molecular formula C12H6ClF4N3S and a molecular weight of 335.71 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile
PubChem CID168582578
Molecular FormulaC12H6ClF4N3S
Molecular Weight335.71 g/mol
Exact Mass334.99
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1c(F)ccc(C(F)(F)F)c1NCc1cnc(Cl)s1
InChIInChI=1S/C12H6ClF4N3S/c13-11-20-5-6(21-11)4-19-10-7(3-18)9(14)2-1-8(10)12(15,16)17/h1-2,5,19H,4H2
InChIKeyWKHSKTFFYZVPDY-UHFFFAOYSA-N
XLogP4.44
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.71
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile (CID 168582578) is 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile is N#Cc1c(F)ccc(C(F)(F)F)c1NCc1cnc(Cl)s1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile?
The InChIKey is WKHSKTFFYZVPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF4N3S/c13-11-20-5-6(21-11)4-19-10-7(3-18)9(14)2-1-8(10)12(15,16)17/h1-2,5,19H,4H2.
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile?
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile has a molecular weight of 335.71 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 168582578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).