N-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide

C15H14ClFN2O2 — CID 82873015

IUPACN-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide
SMILESCOc1ccc(CNC(=O)c2ccc(F)c(Cl)c2)cc1N
InChIInChI=1S/C15H14ClFN2O2/c1-21-14-5-2-9(6-13(14)18)8-19-15(20)10-3-4-12(17)11(16)7-10/h2-7H,8,18H2,1H3,(H,19,20)
InChIKeyVQHUEEFUWRKSOO-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.00
Rot. Bonds4

About N-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide

N-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide (PubChem CID 82873015) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is N-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide
PubChem CID82873015
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC NameN-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide
SMILESCOc1ccc(CNC(=O)c2ccc(F)c(Cl)c2)cc1N
InChIInChI=1S/C15H14ClFN2O2/c1-21-14-5-2-9(6-13(14)18)8-19-15(20)10-3-4-12(17)11(16)7-10/h2-7H,8,18H2,1H3,(H,19,20)
InChIKeyVQHUEEFUWRKSOO-UHFFFAOYSA-N
XLogP3.00
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(3-amino-4-methoxyphenyl)methyl]-4-chlorobenzamide
CID 60973085
N-[(3-amino-4-methoxyphenyl)methyl]-2,4-dichlorobenzamide
CID 60972237
N-[(3-amino-4-methoxyphenyl)methyl]-5-chloro-2-methylbenzamide
CID 82877628
N-[(3-amino-4-methoxyphenyl)methyl]-3-hydroxy-4-methylbenzamide
CID 60971358
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxybenzamide
CID 107075151
N-[(3,4-difluorophenyl)methyl]-3,4-dimethoxybenzamide
CID 110781026
N-[[4-(aminomethyl)phenyl]methyl]-3-chloro-4-fluorobenzamide
CID 82880028
N-[(3-amino-4-methoxyphenyl)methyl]-3-hydroxybenzamide
CID 60971357
N-[(3-amino-4-methoxyphenyl)methyl]-2-bromo-4-chlorobenzamide
CID 107986307
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 110784344
3-chloro-4-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107231671
3-chloro-4-fluoro-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115731912

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide?
The IUPAC name of N-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide (CID 82873015) is N-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide?
The canonical SMILES for N-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide is COc1ccc(CNC(=O)c2ccc(F)c(Cl)c2)cc1N.
What is the InChIKey of N-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide?
The InChIKey is VQHUEEFUWRKSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-21-14-5-2-9(6-13(14)18)8-19-15(20)10-3-4-12(17)11(16)7-10/h2-7H,8,18H2,1H3,(H,19,20).
What are the key properties of N-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide?
N-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide has a molecular weight of 308.74 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-4-methoxyphenyl)methyl]-3-chloro-4-fluorobenzamide is sourced from PubChem (CID 82873015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).