2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

C15H15ClFN3O — CID 77028556

IUPAC2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(NCc2ccc(F)cc2C(N)=NO)c(Cl)c1
InChIInChI=1S/C15H15ClFN3O/c1-9-2-5-14(13(16)6-9)19-8-10-3-4-11(17)7-12(10)15(18)20-21/h2-7,19,21H,8H2,1H3,(H2,18,20)
InChIKeyUXTRGTDYGTZFGG-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.49
Rot. Bonds4

About 2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77028556) has the molecular formula C15H15ClFN3O and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77028556
Molecular FormulaC15H15ClFN3O
Molecular Weight307.76 g/mol
Exact Mass307.09
IUPAC Name2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(NCc2ccc(F)cc2C(N)=NO)c(Cl)c1
InChIInChI=1S/C15H15ClFN3O/c1-9-2-5-14(13(16)6-9)19-8-10-3-4-11(17)7-12(10)15(18)20-21/h2-7,19,21H,8H2,1H3,(H2,18,20)
InChIKeyUXTRGTDYGTZFGG-UHFFFAOYSA-N
XLogP3.49
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.49
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

2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028971
2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77027108
2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026447
2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029143
2-(2-chloro-4-methylphenoxy)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004117
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
2-chloro-N-[(2,4-dimethylphenyl)methyl]-5-fluoroaniline
CID 107527051
2-chloro-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841500
5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030935
2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928886
5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide
CID 115520038
2-chloro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443603

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 77028556) is 2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is Cc1ccc(NCc2ccc(F)cc2C(N)=NO)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is UXTRGTDYGTZFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O/c1-9-2-5-14(13(16)6-9)19-8-10-3-4-11(17)7-12(10)15(18)20-21/h2-7,19,21H,8H2,1H3,(H2,18,20).
What are the key properties of 2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 307.76 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77028556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).