2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline

C12H15F3N2 — CID 170496362

IUPAC2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline
SMILESCNCCC=Cc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C12H15F3N2/c1-17-7-3-2-4-9-8-10(12(13,14)15)5-6-11(9)16/h2,4-6,8,17H,3,7,16H2,1H3
InChIKeyIGMOWQYRWHNMNX-UHFFFAOYSA-N
MW244.26 g/mol
LogP2.91
Rot. Bonds4

About 2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline

2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline (PubChem CID 170496362) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline
PubChem CID170496362
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline
SMILESCNCCC=Cc1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C12H15F3N2/c1-17-7-3-2-4-9-8-10(12(13,14)15)5-6-11(9)16/h2,4-6,8,17H,3,7,16H2,1H3
InChIKeyIGMOWQYRWHNMNX-UHFFFAOYSA-N
XLogP2.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-amino-5-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477172
2-(3-aminoprop-1-enyl)-4-(trifluoromethyl)aniline
CID 169464113
4-chloro-2-[4-(methylamino)but-1-enyl]aniline
CID 170495448
3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-ene-1-thiol
CID 169455779
N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466076
ethyl 4-amino-3-[4-(methylamino)but-1-enyl]benzoate
CID 170496630
2-[3-(methylamino)prop-1-enyl]-4-(trifluoromethyl)phenol
CID 169474120
N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170496221
4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170496555
methyl (E)-3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 15453700
4-[2-fluoro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170487409
2-[2-(methylamino)ethyl]-5-(trifluoromethyl)aniline
CID 105472048

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline (CID 170496362) is 2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline is CNCCC=Cc1cc(C(F)(F)F)ccc1N.
What is the InChIKey of 2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline?
The InChIKey is IGMOWQYRWHNMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-17-7-3-2-4-9-8-10(12(13,14)15)5-6-11(9)16/h2,4-6,8,17H,3,7,16H2,1H3.
What are the key properties of 2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline?
2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline has a molecular weight of 244.26 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)but-1-enyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 170496362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).