4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile

C12H8F3N3S — CID 60764390

IUPAC4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Cc2cnc(N)s2)cc1C(F)(F)F
InChIInChI=1S/C12H8F3N3S/c13-12(14,15)10-4-7(1-2-8(10)5-16)3-9-6-18-11(17)19-9/h1-2,4,6H,3H2,(H2,17,18)
InChIKeyLXJAEYPAVVFFHF-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.21
Rot. Bonds2

About 4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile

4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 60764390) has the molecular formula C12H8F3N3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile
PubChem CID60764390
Molecular FormulaC12H8F3N3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Cc2cnc(N)s2)cc1C(F)(F)F
InChIInChI=1S/C12H8F3N3S/c13-12(14,15)10-4-7(1-2-8(10)5-16)3-9-6-18-11(17)19-9/h1-2,4,6H,3H2,(H2,17,18)
InChIKeyLXJAEYPAVVFFHF-UHFFFAOYSA-N
XLogP3.21
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(2-aminoethyl)-1,3-thiazol-2-yl]-3-[[4-cyano-3-(trifluoromethyl)phenyl]methyl]urea
CID 143399734
4-(2-bromoethyl)-2-(trifluoromethyl)benzonitrile
CID 174547380
4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile
CID 91662751
4-butyl-2-(trifluoromethyl)benzonitrile
CID 142021145
4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 133326030
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
5-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine
CID 87629601
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
5-amino-2-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile
CID 167619040
4-thionitroso-2-(trifluoromethyl)benzonitrile
CID 87664673
2,5-bis[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]thiophene
CID 156907937
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile (CID 60764390) is 4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(Cc2cnc(N)s2)cc1C(F)(F)F.
What is the InChIKey of 4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is LXJAEYPAVVFFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3S/c13-12(14,15)10-4-7(1-2-8(10)5-16)3-9-6-18-11(17)19-9/h1-2,4,6H,3H2,(H2,17,18).
What are the key properties of 4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile?
4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 283.28 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 60764390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).