N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline

C13H11F3N2O2S — CID 43427089

IUPACN-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1ccsc1CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11F3N2O2S/c1-8-4-5-21-12(8)7-17-10-3-2-9(13(14,15)16)6-11(10)18(19)20/h2-6,17H,7H2,1H3
InChIKeyQLTZHPWCORNSIL-UHFFFAOYSA-N
MW316.30 g/mol
LogP4.60
Rot. Bonds4

About N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline

N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 43427089) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID43427089
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1ccsc1CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H11F3N2O2S/c1-8-4-5-21-12(8)7-17-10-3-2-9(13(14,15)16)6-11(10)18(19)20/h2-6,17H,7H2,1H3
InChIKeyQLTZHPWCORNSIL-UHFFFAOYSA-N
XLogP4.60
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 34014238
4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426527
4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 55037525
4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 34014220
N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426528
3-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]thiophene-2-carbohydrazide
CID 29409132
4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one
CID 103775092
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133326051
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 107124014
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837741
N-(3-methylsulfonylpropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 61038226

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (CID 43427089) is N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is Cc1ccsc1CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is QLTZHPWCORNSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-8-4-5-21-12(8)7-17-10-3-2-9(13(14,15)16)6-11(10)18(19)20/h2-6,17H,7H2,1H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 316.30 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 43427089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).