N-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline

C19H12F6N2S — CID 2740445

IUPACN-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NN=Cc2cc(-c3ccccc3)c(C(F)(F)F)s2)c1
InChIInChI=1S/C19H12F6N2S/c20-18(21,22)13-7-4-8-14(9-13)27-26-11-15-10-16(12-5-2-1-3-6-12)17(28-15)19(23,24)25/h1-11,27H
InChIKeyKTVIPWQUISOZBY-UHFFFAOYSA-N
MW414.37 g/mol
LogP6.90
Rot. Bonds4

About N-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline

N-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline (PubChem CID 2740445) has the molecular formula C19H12F6N2S and a molecular weight of 414.37 g/mol. Its IUPAC name is N-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline
PubChem CID2740445
Molecular FormulaC19H12F6N2S
Molecular Weight414.37 g/mol
Exact Mass414.06
IUPAC NameN-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NN=Cc2cc(-c3ccccc3)c(C(F)(F)F)s2)c1
InChIInChI=1S/C19H12F6N2S/c20-18(21,22)13-7-4-8-14(9-13)27-26-11-15-10-16(12-5-2-1-3-6-12)17(28-15)19(23,24)25/h1-11,27H
InChIKeyKTVIPWQUISOZBY-UHFFFAOYSA-N
XLogP6.90
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.37
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline (CID 2740445) is N-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline is FC(F)(F)c1cccc(NN=Cc2cc(-c3ccccc3)c(C(F)(F)F)s2)c1.
What is the InChIKey of N-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline?
The InChIKey is KTVIPWQUISOZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N2S/c20-18(21,22)13-7-4-8-14(9-13)27-26-11-15-10-16(12-5-2-1-3-6-12)17(28-15)19(23,24)25/h1-11,27H.
What are the key properties of N-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline?
N-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline has a molecular weight of 414.37 g/mol, XLogP of 6.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methylideneamino]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 2740445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).