4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide

C14H13ClFN3O — CID 77029574

IUPAC4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(CNc2cccc(Cl)c2F)cc1
InChIInChI=1S/C14H13ClFN3O/c15-11-2-1-3-12(13(11)16)18-8-9-4-6-10(7-5-9)14(17)19-20/h1-7,18,20H,8H2,(H2,17,19)
InChIKeyIUQRUBXUCNFDDJ-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.19
Rot. Bonds4

About 4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide

4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77029574) has the molecular formula C14H13ClFN3O and a molecular weight of 293.73 g/mol. Its IUPAC name is 4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77029574
Molecular FormulaC14H13ClFN3O
Molecular Weight293.73 g/mol
Exact Mass293.07
IUPAC Name4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(CNc2cccc(Cl)c2F)cc1
InChIInChI=1S/C14H13ClFN3O/c15-11-2-1-3-12(13(11)16)18-8-9-4-6-10(7-5-9)14(17)19-20/h1-7,18,20H,8H2,(H2,17,19)
InChIKeyIUQRUBXUCNFDDJ-UHFFFAOYSA-N
XLogP3.19
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.19
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'}

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Related Compounds

3-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-2-fluoroaniline
CID 115523563
4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107606996
3-chloro-2-fluoro-N-(pyridin-4-ylmethyl)aniline
CID 28879747
4-(anilinomethyl)-N'-hydroxybenzenecarboximidamide
CID 77025269
N-(3-chloro-2-fluorophenyl)-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 77005380
3-chloro-2-fluoro-N-[(3-fluorophenyl)methyl]aniline
CID 28879731
3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
CID 103236447
3-chloro-2-fluoro-N-(furan-3-ylmethyl)aniline
CID 63204297
3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408927
N-[(4-bromo-3-fluorophenyl)methyl]-3-chloro-2-fluoroaniline
CID 81436139
4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026847
4-[(2,5-dibromoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032919

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77029574) is 4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(CNc2cccc(Cl)c2F)cc1.
What is the InChIKey of 4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is IUQRUBXUCNFDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O/c15-11-2-1-3-12(13(11)16)18-8-9-4-6-10(7-5-9)14(17)19-20/h1-7,18,20H,8H2,(H2,17,19).
What are the key properties of 4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide?
4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 293.73 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77029574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).