N-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide

C14H11ClF2N2O — CID 82783098

IUPACN-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide
SMILESNc1cccc(CNC(=O)c2cc(F)c(Cl)cc2F)c1
InChIInChI=1S/C14H11ClF2N2O/c15-11-6-12(16)10(5-13(11)17)14(20)19-7-8-2-1-3-9(18)4-8/h1-6H,7,18H2,(H,19,20)
InChIKeyMCKAGTFBOMCAJV-UHFFFAOYSA-N
MW296.70 g/mol
LogP3.13
Rot. Bonds3

About N-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide

N-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide (PubChem CID 82783098) has the molecular formula C14H11ClF2N2O and a molecular weight of 296.70 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide
PubChem CID82783098
Molecular FormulaC14H11ClF2N2O
Molecular Weight296.70 g/mol
Exact Mass296.05
IUPAC NameN-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide
SMILESNc1cccc(CNC(=O)c2cc(F)c(Cl)cc2F)c1
InChIInChI=1S/C14H11ClF2N2O/c15-11-6-12(16)10(5-13(11)17)14(20)19-7-8-2-1-3-9(18)4-8/h1-6H,7,18H2,(H,19,20)
InChIKeyMCKAGTFBOMCAJV-UHFFFAOYSA-N
XLogP3.13
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.70
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-aminophenyl)methyl]-2,4-difluorobenzamide
CID 62499463
N-[(3-aminophenyl)methyl]-2,4-dichlorobenzamide
CID 62499455
N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-2,5-difluorobenzamide
CID 82771924
5-chloro-N-[(3-chlorophenyl)methyl]-2-fluorobenzamide
CID 9079628
4-amino-2-chloro-N-[(3-methylphenyl)methyl]benzamide
CID 28748811
N-[(3-aminophenyl)methyl]-3,5-dichlorobenzamide
CID 62499613
N-[(3-aminophenyl)methyl]-4-fluorobenzamide
CID 55083550
N-[(3-aminophenyl)methyl]-4-chloro-2-methoxybenzamide
CID 62500246
N-[(3-aminophenyl)methyl]-5-fluoropyridine-2-carboxamide
CID 113435776
5-amino-2-fluoro-N-[[3-(methoxymethyl)phenyl]methyl]benzamide
CID 61138112
2,4-dichloro-N-[(3-fluorophenyl)methyl]benzamide
CID 127502749
2-amino-5-chloro-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]-4-fluorobenzamide
CID 167895809

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide (CID 82783098) is N-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide is Nc1cccc(CNC(=O)c2cc(F)c(Cl)cc2F)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide?
The InChIKey is MCKAGTFBOMCAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2O/c15-11-6-12(16)10(5-13(11)17)14(20)19-7-8-2-1-3-9(18)4-8/h1-6H,7,18H2,(H,19,20).
What are the key properties of N-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide?
N-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide has a molecular weight of 296.70 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-4-chloro-2,5-difluorobenzamide is sourced from PubChem (CID 82783098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).