4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane

C11H17F2N3O — CID 145206830

IUPAC4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane
SMILESCC.CO/N=C(\N)c1cc(F)c(CN)c(F)c1
InChIInChI=1S/C9H11F2N3O.C2H6/c1-15-14-9(13)5-2-7(10)6(4-12)8(11)3-5;1-2/h2-3H,4,12H2,1H3,(H2,13,14);1-2H3
InChIKeyVTLDUNZUKPAPOX-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.72
Rot. Bonds3

About 4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane

4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane (PubChem CID 145206830) has the molecular formula C11H17F2N3O and a molecular weight of 245.27 g/mol. Its IUPAC name is 4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane.

Molecular Properties

Compound Name4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane
PubChem CID145206830
Molecular FormulaC11H17F2N3O
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane
SMILESCC.CO/N=C(\N)c1cc(F)c(CN)c(F)c1
InChIInChI=1S/C9H11F2N3O.C2H6/c1-15-14-9(13)5-2-7(10)6(4-12)8(11)3-5;1-2/h2-3H,4,12H2,1H3,(H2,13,14);1-2H3
InChIKeyVTLDUNZUKPAPOX-UHFFFAOYSA-N
XLogP1.72
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-methoxybenzenecarboximidamide
CID 10678407
(2,6-difluoro-4-methoxyphenyl)methanamine;hydrochloride
CID 162342560
(2,6-difluoro-4-methylphenyl)methanamine
CID 118595303
N'-methoxy-4-[4-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]phenyl]benzenecarboximidamide
CID 58478039
molecular hydrogen;(2,4,6-trifluorophenyl)methanamine
CID 169236849
N'-ethyl-3,4,5-trifluorobenzenecarboximidamide
CID 63181643
2-amino-1-[3,5-difluoro-4-(methoxymethyl)phenyl]ethanone
CID 117306250
(4-bromo-2,6-difluorophenyl)methanamine;hydrochloride
CID 73012230
2-chloro-6-fluoro-N'-methoxybenzenecarboximidamide
CID 82469758
(Z)-1-(3-fluoro-4-methylphenyl)-N,2-dimethoxyethanimine
CID 177428425
3,5-difluoro-N'-hydroxy-4-[[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]methyl]benzenecarboximidamide
CID 91169954
(2,3,6-trifluoro-5-methoxyphenyl)methanamine
CID 117282112

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane?
The IUPAC name of 4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane (CID 145206830) is 4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane.
What is the SMILES notation for 4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane?
The canonical SMILES for 4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane is CC.CO/N=C(\N)c1cc(F)c(CN)c(F)c1.
What is the InChIKey of 4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane?
The InChIKey is VTLDUNZUKPAPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O.C2H6/c1-15-14-9(13)5-2-7(10)6(4-12)8(11)3-5;1-2/h2-3H,4,12H2,1H3,(H2,13,14);1-2H3.
What are the key properties of 4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane?
4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane has a molecular weight of 245.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3,5-difluoro-N'-methoxybenzenecarboximidamide;ethane is sourced from PubChem (CID 145206830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).