N,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline

C12H11F3N2 — CID 166438280

IUPACN,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline
SMILESC#C/C(=N\c1ccc(N(C)C)cc1)C(F)(F)F
InChIInChI=1S/C12H11F3N2/c1-4-11(12(13,14)15)16-9-5-7-10(8-6-9)17(2)3/h1,5-8H,2-3H3/b16-11+
InChIKeyCVCVKKWJZXEGKO-LFIBNONCSA-N
MW240.23 g/mol
LogP3.02
Rot. Bonds2

About N,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline

N,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline (PubChem CID 166438280) has the molecular formula C12H11F3N2 and a molecular weight of 240.23 g/mol. Its IUPAC name is N,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline
PubChem CID166438280
Molecular FormulaC12H11F3N2
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC NameN,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline
SMILESC#C/C(=N\c1ccc(N(C)C)cc1)C(F)(F)F
InChIInChI=1S/C12H11F3N2/c1-4-11(12(13,14)15)16-9-5-7-10(8-6-9)17(2)3/h1,5-8H,2-3H3/b16-11+
InChIKeyCVCVKKWJZXEGKO-LFIBNONCSA-N
XLogP3.02
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(dimethylamino)phenyl]ethanimidamide;dihydrobromide
CID 45261151
2-[4-(dimethylamino)phenyl]guanidine;dihydrochloride
CID 52944141
1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine
CID 24978072
N-[4-(dimethylamino)phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 91720800
2-chloro-N-[4-(dimethylamino)phenyl]benzenecarboximidoyl cyanide
CID 134101124
2-amino-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide
CID 15500431
1-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)prop-2-yn-1-ol
CID 90194909
N,N-dimethyl-4-(trifluoromethyl)aniline
CID 6432341
4-[1-[6-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-N,N-dimethylaniline
CID 90737220
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;ethane
CID 91522137
(1S)-1-[4-(dimethylamino)phenyl]-2,2,2-trifluoroethanol
CID 11413331
ethenol;N,N,4-trimethylaniline
CID 161109749

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline?
The IUPAC name of N,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline (CID 166438280) is N,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline.
What is the SMILES notation for N,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline?
The canonical SMILES for N,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline is C#C/C(=N\c1ccc(N(C)C)cc1)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline?
The InChIKey is CVCVKKWJZXEGKO-LFIBNONCSA-N. The full InChI is InChI=1S/C12H11F3N2/c1-4-11(12(13,14)15)16-9-5-7-10(8-6-9)17(2)3/h1,5-8H,2-3H3/b16-11+.
What are the key properties of N,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline?
N,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline has a molecular weight of 240.23 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(1,1,1-trifluorobut-3-yn-2-ylideneamino)aniline is sourced from PubChem (CID 166438280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).