N-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline

C19H13F3N4O2S — CID 169384226

IUPACN-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline
SMILESO=[N+]([O-])c1cc(C=NNc2ccccc2)ccc1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H13F3N4O2S/c20-19(21,22)14-7-9-18(23-12-14)29-17-8-6-13(10-16(17)26(27)28)11-24-25-15-4-2-1-3-5-15/h1-12,25H
InChIKeyBLCJFEAPAJXPJT-UHFFFAOYSA-N
MW418.40 g/mol
LogP5.61
Rot. Bonds6

About N-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline

N-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline (PubChem CID 169384226) has the molecular formula C19H13F3N4O2S and a molecular weight of 418.40 g/mol. Its IUPAC name is N-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline.

Molecular Properties

Compound NameN-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline
PubChem CID169384226
Molecular FormulaC19H13F3N4O2S
Molecular Weight418.40 g/mol
Exact Mass418.07
IUPAC NameN-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline
SMILESO=[N+]([O-])c1cc(C=NNc2ccccc2)ccc1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H13F3N4O2S/c20-19(21,22)14-7-9-18(23-12-14)29-17-8-6-13(10-16(17)26(27)28)11-24-25-15-4-2-1-3-5-15/h1-12,25H
InChIKeyBLCJFEAPAJXPJT-UHFFFAOYSA-N
XLogP5.61
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 13399292
4-methyl-N-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168619578
4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
CID 133478727
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 39367808
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841922
2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 6241015
2-[[6-[(3-nitro-4-pyridin-2-ylsulfanylphenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 99654785
N-(benzylideneamino)-5-(trifluoromethyl)pyridin-2-amine
CID 3937895
3-nitro-N-[[3-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine
CID 2740940
2-[4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]sulfanylethanol
CID 39378671
2,2-dimethyl-5-[[5-nitro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598561
N-[(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841928

Frequently Asked Questions

What is the IUPAC name of N-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline?
The IUPAC name of N-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline (CID 169384226) is N-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline.
What is the SMILES notation for N-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline?
The canonical SMILES for N-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline is O=[N+]([O-])c1cc(C=NNc2ccccc2)ccc1Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline?
The InChIKey is BLCJFEAPAJXPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2S/c20-19(21,22)14-7-9-18(23-12-14)29-17-8-6-13(10-16(17)26(27)28)11-24-25-15-4-2-1-3-5-15/h1-12,25H.
What are the key properties of N-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline?
N-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline has a molecular weight of 418.40 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-nitro-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methylideneamino]aniline is sourced from PubChem (CID 169384226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).