N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine

C15H13Cl3N2O2S — CID 23465361

IUPACN-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine
SMILESCN(Cc1ccccc1)Sc1ccc([N+](=O)[O-])cc1C(Cl)(Cl)Cl
InChIInChI=1S/C15H13Cl3N2O2S/c1-19(10-11-5-3-2-4-6-11)23-14-8-7-12(20(21)22)9-13(14)15(16,17)18/h2-9H,10H2,1H3
InChIKeyQQHVIPMXHZGYQH-UHFFFAOYSA-N
MW391.71 g/mol
LogP5.56
Rot. Bonds5

About N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine

N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine (PubChem CID 23465361) has the molecular formula C15H13Cl3N2O2S and a molecular weight of 391.71 g/mol. Its IUPAC name is N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine.

Molecular Properties

Compound NameN-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine
PubChem CID23465361
Molecular FormulaC15H13Cl3N2O2S
Molecular Weight391.71 g/mol
Exact Mass389.98
IUPAC NameN-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine
SMILESCN(Cc1ccccc1)Sc1ccc([N+](=O)[O-])cc1C(Cl)(Cl)Cl
InChIInChI=1S/C15H13Cl3N2O2S/c1-19(10-11-5-3-2-4-6-11)23-14-8-7-12(20(21)22)9-13(14)15(16,17)18/h2-9H,10H2,1H3
InChIKeyQQHVIPMXHZGYQH-UHFFFAOYSA-N
XLogP5.56
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.71
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-1-(propan-2-yldisulfanyl)-2-(trichloromethyl)benzene
CID 20544191
1-(butyldisulfanyl)-4-nitro-2-(trichloromethyl)benzene
CID 20544206
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 23507092
2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid
CID 10832529
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile
CID 84757314
3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
CID 141224806
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
1-[[(E)-3-(2-ethoxyphenyl)prop-2-enyl]disulfanyl]-4-nitro-2-(trichloromethyl)benzene
CID 88734126
N,N-dimethyl-2-(4-nitrophenyl)-1-phenylethanamine
CID 3028333
N-benzyl-N-methyl-4-nitropyridin-2-amine
CID 82117853
(2R)-N-benzyl-N-tert-butyl-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947301

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine?
The IUPAC name of N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine (CID 23465361) is N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine.
What is the SMILES notation for N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine?
The canonical SMILES for N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine is CN(Cc1ccccc1)Sc1ccc([N+](=O)[O-])cc1C(Cl)(Cl)Cl.
What is the InChIKey of N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine?
The InChIKey is QQHVIPMXHZGYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N2O2S/c1-19(10-11-5-3-2-4-6-11)23-14-8-7-12(20(21)22)9-13(14)15(16,17)18/h2-9H,10H2,1H3.
What are the key properties of N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine?
N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine has a molecular weight of 391.71 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-nitro-2-(trichloromethyl)phenyl]sulfanyl-1-phenylmethanamine is sourced from PubChem (CID 23465361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).