2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine

C12H19FN2O — CID 157438694

IUPAC2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine
SMILESCNCCN(C)C.O=Cc1ccccc1F
InChIInChI=1S/C7H5FO.C5H14N2/c8-7-4-2-1-3-6(7)5-9;1-6-4-5-7(2)3/h1-5H;6H,4-5H2,1-3H3
InChIKeyBRKHEPXELLKNCC-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.41
Rot. Bonds4

About 2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine

2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 157438694) has the molecular formula C12H19FN2O and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound Name2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine
PubChem CID157438694
Molecular FormulaC12H19FN2O
Molecular Weight226.30 g/mol
Exact Mass226.15
IUPAC Name2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine
SMILESCNCCN(C)C.O=Cc1ccccc1F
InChIInChI=1S/C7H5FO.C5H14N2/c8-7-4-2-1-3-6(7)5-9;1-6-4-5-7(2)3/h1-5H;6H,4-5H2,1-3H3
InChIKeyBRKHEPXELLKNCC-UHFFFAOYSA-N
XLogP1.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-fluorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374430
(E)-N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide
CID 90264801
N-[3-(dimethylamino)propyl]-3-(2-fluorophenyl)prop-2-enamide;hydrochloride
CID 158649550
1,1-dimethoxyethane;2-fluorobenzaldehyde
CID 88679380
2-[2-(dimethylamino)ethylamino]-N-(2-fluorophenyl)acetamide
CID 28586883
1,4-diphenylbenzene;2-fluorobenzaldehyde;2-phenylethylbenzene
CID 175542681
N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 17249262
3-N-[2-(dimethylamino)ethyl]-1-N-[2-(2-fluorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 109053145
lithium;hydride;N,N',N'-trimethylethane-1,2-diamine
CID 173063979
propane;N,N',N'-trimethylethane-1,2-diamine
CID 176717346
4-[methyl-[3-(methylamino)propyl]amino]naphthalene-1-carbaldehyde
CID 89192577
3-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzaldehyde
CID 114067025

Frequently Asked Questions

What is the IUPAC name of 2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine?
The IUPAC name of 2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine (CID 157438694) is 2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine.
What is the SMILES notation for 2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine?
The canonical SMILES for 2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine is CNCCN(C)C.O=Cc1ccccc1F.
What is the InChIKey of 2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine?
The InChIKey is BRKHEPXELLKNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO.C5H14N2/c8-7-4-2-1-3-6(7)5-9;1-6-4-5-7(2)3/h1-5H;6H,4-5H2,1-3H3.
What are the key properties of 2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine?
2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 226.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobenzaldehyde;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 157438694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).