4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide

C13H15ClFN3O2 — CID 174022550

IUPAC4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide
SMILESC=C(O)N=CC(C)N(C)/C(=N\O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H15ClFN3O2/c1-8(7-16-9(2)19)18(3)13(17-20)10-4-5-11(14)12(15)6-10/h4-8,19-20H,2H2,1,3H3/b16-7?,17-13-
InChIKeyGDYQRRPQGVOMDI-ZCRGOUCDSA-N
MW299.73 g/mol
LogP3.04
Rot. Bonds4

About 4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide

4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide (PubChem CID 174022550) has the molecular formula C13H15ClFN3O2 and a molecular weight of 299.73 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide
PubChem CID174022550
Molecular FormulaC13H15ClFN3O2
Molecular Weight299.73 g/mol
Exact Mass299.08
IUPAC Name4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide
SMILESC=C(O)N=CC(C)N(C)/C(=N\O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H15ClFN3O2/c1-8(7-16-9(2)19)18(3)13(17-20)10-4-5-11(14)12(15)6-10/h4-8,19-20H,2H2,1,3H3/b16-7?,17-13-
InChIKeyGDYQRRPQGVOMDI-ZCRGOUCDSA-N
XLogP3.04
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

(NE)-N-[1-(4-chloro-3-fluorophenyl)-2-(dimethylamino)ethylidene]hydroxylamine
CID 170430543
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4-chloro-3-fluoro-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 107988434
4-chloro-3-fluoro-N-(2-hydroxypropyl)-N-methylbenzamide
CID 103876616
4-chloro-3-fluorobenzoic acid
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N-[(2Z)-2-amino-2-hydroxyiminoethyl]-4-chloro-3-fluoro-N-methylbenzamide
CID 107992430
4-chloro-3-fluoro-N-hydroxy-N'-methylbenzenecarboximidamide
CID 167173997
1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
CID 22574248
(2S,3R)-2-[(4-chloro-3-fluorobenzoyl)amino]-3-hydroxybutanoic acid
CID 114025765
2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 106703244
3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid
CID 114025721
4-chloro-N-(2-cyanopropyl)-3-fluorobenzamide
CID 103876454

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide?
The IUPAC name of 4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide (CID 174022550) is 4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide.
What is the SMILES notation for 4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide?
The canonical SMILES for 4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide is C=C(O)N=CC(C)N(C)/C(=N\O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide?
The InChIKey is GDYQRRPQGVOMDI-ZCRGOUCDSA-N. The full InChI is InChI=1S/C13H15ClFN3O2/c1-8(7-16-9(2)19)18(3)13(17-20)10-4-5-11(14)12(15)6-10/h4-8,19-20H,2H2,1,3H3/b16-7?,17-13-.
What are the key properties of 4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide?
4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide has a molecular weight of 299.73 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N'-hydroxy-N-[1-(1-hydroxyethenylimino)propan-2-yl]-N-methylbenzenecarboximidamide is sourced from PubChem (CID 174022550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).