3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline

C12H10ClF3N2S — CID 116699159

IUPAC3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCc1ncc(CNc2cc(Cl)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H10ClF3N2S/c1-7-17-5-11(19-7)6-18-10-3-8(12(14,15)16)2-9(13)4-10/h2-5,18H,6H2,1H3
InChIKeyCMSLFFJENYYBOD-UHFFFAOYSA-N
MW306.74 g/mol
LogP4.74
Rot. Bonds3

About 3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline

3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 116699159) has the molecular formula C12H10ClF3N2S and a molecular weight of 306.74 g/mol. Its IUPAC name is 3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID116699159
Molecular FormulaC12H10ClF3N2S
Molecular Weight306.74 g/mol
Exact Mass306.02
IUPAC Name3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCc1ncc(CNc2cc(Cl)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H10ClF3N2S/c1-7-17-5-11(19-7)6-18-10-3-8(12(14,15)16)2-9(13)4-10/h2-5,18H,6H2,1H3
InChIKeyCMSLFFJENYYBOD-UHFFFAOYSA-N
XLogP4.74
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline
CID 168580762
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-5-(trifluoromethyl)aniline
CID 168582780
4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline
CID 54868758
3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941535
3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 104921789
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline
CID 102837817
3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-5-(trifluoromethyl)aniline
CID 102881103
4-chloro-3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60942118
5-methyl-3-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,3-diamine
CID 112647291
3-chloro-N-(2,2-dimethylpropyl)-5-(trifluoromethyl)aniline
CID 116699062
5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid
CID 116698869
4-bromo-3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 103823395

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline (CID 116699159) is 3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline is Cc1ncc(CNc2cc(Cl)cc(C(F)(F)F)c2)s1.
What is the InChIKey of 3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is CMSLFFJENYYBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2S/c1-7-17-5-11(19-7)6-18-10-3-8(12(14,15)16)2-9(13)4-10/h2-5,18H,6H2,1H3.
What are the key properties of 3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline?
3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 306.74 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 116699159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).