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

C12H10ClF3N2S — CID 54868758

IUPAC4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1ncc(CNc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C12H10ClF3N2S/c1-7-17-5-9(19-7)6-18-8-2-3-11(13)10(4-8)12(14,15)16/h2-5,18H,6H2,1H3
InChIKeyKIJGUPADPSKNDM-UHFFFAOYSA-N
MW306.74 g/mol
LogP4.74
Rot. Bonds3

About 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline

4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 54868758) has the molecular formula C12H10ClF3N2S and a molecular weight of 306.74 g/mol. Its IUPAC name is 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID54868758
Molecular FormulaC12H10ClF3N2S
Molecular Weight306.74 g/mol
Exact Mass306.02
IUPAC Name4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1ncc(CNc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C12H10ClF3N2S/c1-7-17-5-9(19-7)6-18-8-2-3-11(13)10(4-8)12(14,15)16/h2-5,18H,6H2,1H3
InChIKeyKIJGUPADPSKNDM-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

4-chloro-3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60942118
4-bromo-3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 103823395
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-chloro-3-(trifluoromethyl)aniline
CID 102831451
3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline
CID 116699159
3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941535
2-chloro-N,N-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzamide
CID 60940622
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylaniline
CID 168582394
4-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)aniline
CID 103741987
N-[(2-methyl-1,3-thiazol-5-yl)methyl]naphthalen-2-amine
CID 60942096
4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 60941885
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63645341
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423206

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline (CID 54868758) is 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline is Cc1ncc(CNc2ccc(Cl)c(C(F)(F)F)c2)s1.
What is the InChIKey of 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is KIJGUPADPSKNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2S/c1-7-17-5-9(19-7)6-18-8-2-3-11(13)10(4-8)12(14,15)16/h2-5,18H,6H2,1H3.
What are the key properties of 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline?
4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(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 4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 54868758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).