3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide

C15H15ClFN3O — CID 102667127

IUPAC3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(NCc2ccc(/C(N)=N/O)cc2Cl)ccc1F
InChIInChI=1S/C15H15ClFN3O/c1-9-6-12(4-5-14(9)17)19-8-11-3-2-10(7-13(11)16)15(18)20-21/h2-7,19,21H,8H2,1H3,(H2,18,20)
InChIKeyBSNPHCVPPBKXNZ-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.49
Rot. Bonds4

About 3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide

3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 102667127) has the molecular formula C15H15ClFN3O and a molecular weight of 307.76 g/mol. Its IUPAC name is 3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID102667127
Molecular FormulaC15H15ClFN3O
Molecular Weight307.76 g/mol
Exact Mass307.09
IUPAC Name3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(NCc2ccc(/C(N)=N/O)cc2Cl)ccc1F
InChIInChI=1S/C15H15ClFN3O/c1-9-6-12(4-5-14(9)17)19-8-11-3-2-10(7-13(11)16)15(18)20-21/h2-7,19,21H,8H2,1H3,(H2,18,20)
InChIKeyBSNPHCVPPBKXNZ-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

3-chloro-4-[(4-chloro-3-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667229
3-chloro-4-[(4-ethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667041
4-[(3,4-dichloroanilino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482665
3-chloro-N'-hydroxy-4-[(3-iodoanilino)methyl]benzenecarboximidamide
CID 102667062
3-fluoro-4-[(4-fluoro-3-methylanilino)methyl]benzamide
CID 62810109
3-chloro-4-[(4-chloro-2-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107635883
2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol
CID 55119072
3-chloro-N'-hydroxy-4-[(3-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 106329343
3-chloro-4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107606986
4-[(4-bromo-3-methylanilino)methyl]-3-chlorobenzamide
CID 102663836
4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029354
4-(anilinomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482639

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide (CID 102667127) is 3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide is Cc1cc(NCc2ccc(/C(N)=N/O)cc2Cl)ccc1F.
What is the InChIKey of 3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is BSNPHCVPPBKXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O/c1-9-6-12(4-5-14(9)17)19-8-11-3-2-10(7-13(11)16)15(18)20-21/h2-7,19,21H,8H2,1H3,(H2,18,20).
What are the key properties of 3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-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 3-chloro-4-[(4-fluoro-3-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 102667127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).