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

C11H9F3N2S — CID 54868744

IUPAC2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1ncc(CNc2ccc(F)c(F)c2F)s1
InChIInChI=1S/C11H9F3N2S/c1-6-15-4-7(17-6)5-16-9-3-2-8(12)10(13)11(9)14/h2-4,16H,5H2,1H3
InChIKeyCMLKLSUKTYMACL-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.48
Rot. Bonds3

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

2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 54868744) has the molecular formula C11H9F3N2S and a molecular weight of 258.27 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID54868744
Molecular FormulaC11H9F3N2S
Molecular Weight258.27 g/mol
Exact Mass258.04
IUPAC Name2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1ncc(CNc2ccc(F)c(F)c2F)s1
InChIInChI=1S/C11H9F3N2S/c1-6-15-4-7(17-6)5-16-9-3-2-8(12)10(13)11(9)14/h2-4,16H,5H2,1H3
InChIKeyCMLKLSUKTYMACL-UHFFFAOYSA-N
XLogP3.48
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
CID 107934717
2,6-difluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941776
5-fluoro-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941542
5-chloro-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941064
4-fluoro-5-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
CID 103590044
2-ethoxy-4-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868511
6-chloro-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine
CID 107266335
5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
CID 62493698
methyl 4-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 54868582
4-chloro-3-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60942118
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline
CID 168580126
4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
CID 63597658

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (CID 54868744) is 2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is Cc1ncc(CNc2ccc(F)c(F)c2F)s1.
What is the InChIKey of 2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is CMLKLSUKTYMACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2S/c1-6-15-4-7(17-6)5-16-9-3-2-8(12)10(13)11(9)14/h2-4,16H,5H2,1H3.
What are the key properties of 2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 258.27 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 54868744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).