N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide

C16H16BrFN2O — CID 107948752

IUPACN-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide
SMILESCCN(Cc1ccc(N)cc1)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H16BrFN2O/c1-2-20(10-11-3-6-13(19)7-4-11)16(21)12-5-8-15(18)14(17)9-12/h3-9H,2,10,19H2,1H3
InChIKeyPYGOIRVRRZQMQL-UHFFFAOYSA-N
MW351.22 g/mol
LogP3.83
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide

N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide (PubChem CID 107948752) has the molecular formula C16H16BrFN2O and a molecular weight of 351.22 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide
PubChem CID107948752
Molecular FormulaC16H16BrFN2O
Molecular Weight351.22 g/mol
Exact Mass350.04
IUPAC NameN-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide
SMILESCCN(Cc1ccc(N)cc1)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H16BrFN2O/c1-2-20(10-11-3-6-13(19)7-4-11)16(21)12-5-8-15(18)14(17)9-12/h3-9H,2,10,19H2,1H3
InChIKeyPYGOIRVRRZQMQL-UHFFFAOYSA-N
XLogP3.83
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminophenyl)methyl]-N-ethyl-4-methylbenzamide
CID 43458748
3-bromo-N-ethyl-4-fluoro-N-(3-hydroxypropyl)benzamide
CID 113339415
N-[(3-aminophenyl)methyl]-N-ethyl-3,4-difluorobenzamide
CID 43458956
N-[(4-aminophenyl)methyl]-N-ethyl-5-fluoropyridine-3-carboxamide
CID 104785376
3-bromo-N,N-dibutyl-4-fluorobenzamide
CID 103706821
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide
CID 107951184
N,N-bis(2-amino-2-oxoethyl)-3-bromo-4-fluorobenzamide
CID 103707264
3-amino-4-bromo-N-ethyl-N-(pyridin-4-ylmethyl)benzamide
CID 61114914
N-[(4-aminophenyl)methyl]-N-ethyl-2-fluoro-6-hydroxybenzamide
CID 107013078
3-amino-N-ethyl-4-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 61138218
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-4-fluorobenzamide
CID 55594555
N-benzyl-3-bromo-N-ethyl-4-methoxybenzamide
CID 60660630

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide (CID 107948752) is N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide is CCN(Cc1ccc(N)cc1)C(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide?
The InChIKey is PYGOIRVRRZQMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O/c1-2-20(10-11-3-6-13(19)7-4-11)16(21)12-5-8-15(18)14(17)9-12/h3-9H,2,10,19H2,1H3.
What are the key properties of N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide?
N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide has a molecular weight of 351.22 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide is sourced from PubChem (CID 107948752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).