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

C12H10F3N3O2S — CID 61283628

IUPACN-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESCc1nc(CNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cs1
InChIInChI=1S/C12H10F3N3O2S/c1-7-17-9(6-21-7)5-16-8-2-3-11(18(19)20)10(4-8)12(13,14)15/h2-4,6,16H,5H2,1H3
InChIKeyRVIVVUXLRKMQMZ-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.99
Rot. Bonds4

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

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 61283628) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
PubChem CID61283628
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
SMILESCc1nc(CNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cs1
InChIInChI=1S/C12H10F3N3O2S/c1-7-17-9(6-21-7)5-16-8-2-3-11(18(19)20)10(4-8)12(13,14)15/h2-4,6,16H,5H2,1H3
InChIKeyRVIVVUXLRKMQMZ-UHFFFAOYSA-N
XLogP3.99
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 61281277
5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 55830936
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
CID 47230333
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 61003649
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 80807047
N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 115671799
N-[(2-chlorophenyl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 110823807
4-nitro-N-[(3-nitrophenyl)methyl]-3-(trifluoromethyl)aniline
CID 133282731
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline (CID 61283628) is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline is Cc1nc(CNc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cs1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is RVIVVUXLRKMQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c1-7-17-9(6-21-7)5-16-8-2-3-11(18(19)20)10(4-8)12(13,14)15/h2-4,6,16H,5H2,1H3.
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline?
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 317.29 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 61283628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).