4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine

C12H12F3N3S — CID 61281277

IUPAC4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCc1nc(CNc2ccc(N)c(C(F)(F)F)c2)cs1
InChIInChI=1S/C12H12F3N3S/c1-7-18-9(6-19-7)5-17-8-2-3-11(16)10(4-8)12(13,14)15/h2-4,6,17H,5,16H2,1H3
InChIKeyPGNOCANQMKMTCJ-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.66
Rot. Bonds3

About 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine

4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 61281277) has the molecular formula C12H12F3N3S and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID61281277
Molecular FormulaC12H12F3N3S
Molecular Weight287.31 g/mol
Exact Mass287.07
IUPAC Name4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCc1nc(CNc2ccc(N)c(C(F)(F)F)c2)cs1
InChIInChI=1S/C12H12F3N3S/c1-7-18-9(6-19-7)5-17-8-2-3-11(16)10(4-8)12(13,14)15/h2-4,6,17H,5,16H2,1H3
InChIKeyPGNOCANQMKMTCJ-UHFFFAOYSA-N
XLogP3.66
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 61283628
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002592
4-chloro-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468699
4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 43139161
2-methoxy-4-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,4-diamine
CID 114139225
5-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-amine
CID 106796050
4-amino-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 82785079
2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 115485203
4-N-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 43115470
2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 61281093
2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
CID 54865262
1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 106036005

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine (CID 61281277) is 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine is Cc1nc(CNc2ccc(N)c(C(F)(F)F)c2)cs1.
What is the InChIKey of 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is PGNOCANQMKMTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S/c1-7-18-9(6-19-7)5-17-8-2-3-11(16)10(4-8)12(13,14)15/h2-4,6,17H,5,16H2,1H3.
What are the key properties of 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 287.31 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 61281277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).