3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

C14H18FN3O — CID 106230912

IUPAC3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESC#CC(CCC)NCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C14H18FN3O/c1-3-5-12(4-2)17-9-11-7-6-10(8-13(11)15)14(16)18-19/h2,6-8,12,17,19H,3,5,9H2,1H3,(H2,16,18)
InChIKeyOHFITDCBIVKZLL-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.81
Rot. Bonds6

About 3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 106230912) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID106230912
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESC#CC(CCC)NCc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C14H18FN3O/c1-3-5-12(4-2)17-9-11-7-6-10(8-13(11)15)14(16)18-19/h2,6-8,12,17,19H,3,5,9H2,1H3,(H2,16,18)
InChIKeyOHFITDCBIVKZLL-UHFFFAOYSA-N
XLogP1.81
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.81
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031929
N-[(4-chloro-2-fluorophenyl)methyl]hex-1-yn-3-amine
CID 106227209
3-fluoro-N'-hydroxy-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzenecarboximidamide
CID 106161719
N-[(2,4-dichlorophenyl)methyl]hex-1-yn-3-amine
CID 106226010
N-[(2,5-difluorophenyl)methyl]hex-1-yn-3-amine
CID 106227080
3-chloro-4-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667113
3-fluoro-N'-hydroxy-4-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzenecarboximidamide
CID 81407925
3-fluoro-4-[(hexan-3-ylamino)methyl]benzamide
CID 62118950
3-fluoro-N'-hydroxy-4-(2-methylpentoxymethyl)benzenecarboximidamide
CID 103283920
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 24705768
N-[(2-chloro-4-fluorophenyl)methyl]hex-1-yn-3-amine
CID 107234203
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (CID 106230912) is 3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is C#CC(CCC)NCc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is OHFITDCBIVKZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-3-5-12(4-2)17-9-11-7-6-10(8-13(11)15)14(16)18-19/h2,6-8,12,17,19H,3,5,9H2,1H3,(H2,16,18).
What are the key properties of 3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 263.32 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(hex-1-yn-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 106230912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).