3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol

C13H19FN2O — CID 155718585

IUPAC3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol
SMILESC=C(/N=C(\C)C(C)N)c1cccc(F)c1.CO
InChIInChI=1S/C12H15FN2.CH4O/c1-8(14)9(2)15-10(3)11-5-4-6-12(13)7-11;1-2/h4-8H,3,14H2,1-2H3;2H,1H3/b15-9+;
InChIKeyQTQXCQJPNLFSAR-NSPIFIKESA-N
MW238.31 g/mol
LogP2.21
Rot. Bonds3

About 3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol

3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol (PubChem CID 155718585) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol
PubChem CID155718585
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol
SMILESC=C(/N=C(\C)C(C)N)c1cccc(F)c1.CO
InChIInChI=1S/C12H15FN2.CH4O/c1-8(14)9(2)15-10(3)11-5-4-6-12(13)7-11;1-2/h4-8H,3,14H2,1-2H3;2H,1H3/b15-9+;
InChIKeyQTQXCQJPNLFSAR-NSPIFIKESA-N
XLogP2.21
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[1-(2-fluorophenyl)ethenylimino]but-2-en-2-amine
CID 89170057
2-[2-[(2-Fluorophenyl)methylamino]propylideneamino]ethanol
CID 129169718
2-amino-4-(N-parafluorobenzyl-imino)-aniline
CID 131735641
(3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine
CID 135224090
(3R)-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine
CID 135224098
N-tert-butyl-4-[(4-fluorophenyl)methylimino]cyclohexa-1,5-dien-1-amine
CID 140659149
4-[(4-Fluorophenyl)methylimino]cyclohexa-1,5-dien-1-amine
CID 140659152
4-[(4-fluorophenyl)methylimino]-N-methylcyclohexa-1,5-dien-1-amine
CID 140659153
(Z)-1-(3-fluorophenyl)-2-methyliminohex-3-en-1-amine
CID 145107629
(Z)-1-(4-fluorophenyl)-2-methyliminohex-3-en-1-amine
CID 145107777
3-[(Z)-2-amino-2-[3-(trifluoromethyl)phenyl]ethenyl]iminopent-4-en-2-amine
CID 148129779
methyl 2-amino-N-[1-(3-fluorophenyl)-2-methylprop-1-enyl]-3-methylbutanimidate
CID 155718546

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol?
The IUPAC name of 3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol (CID 155718585) is 3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol.
What is the SMILES notation for 3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol?
The canonical SMILES for 3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol is C=C(/N=C(\C)C(C)N)c1cccc(F)c1.CO.
What is the InChIKey of 3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol?
The InChIKey is QTQXCQJPNLFSAR-NSPIFIKESA-N. The full InChI is InChI=1S/C12H15FN2.CH4O/c1-8(14)9(2)15-10(3)11-5-4-6-12(13)7-11;1-2/h4-8H,3,14H2,1-2H3;2H,1H3/b15-9+;.
What are the key properties of 3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol?
3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol has a molecular weight of 238.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)ethenylimino]butan-2-amine;methanol is sourced from PubChem (CID 155718585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).