4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide

C16H17FN2O — CID 81360739

IUPAC4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide
SMILESCc1cccc([C@H](C)NC(=O)c2ccc(N)c(F)c2)c1
InChIInChI=1S/C16H17FN2O/c1-10-4-3-5-12(8-10)11(2)19-16(20)13-6-7-15(18)14(17)9-13/h3-9,11H,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyNDOBZBHJCJHMEU-NSHDSACASA-N
MW272.32 g/mol
LogP3.21
Rot. Bonds3

About 4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide

4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide (PubChem CID 81360739) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide
PubChem CID81360739
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide
SMILESCc1cccc([C@H](C)NC(=O)c2ccc(N)c(F)c2)c1
InChIInChI=1S/C16H17FN2O/c1-10-4-3-5-12(8-10)11(2)19-16(20)13-6-7-15(18)14(17)9-13/h3-9,11H,18H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyNDOBZBHJCJHMEU-NSHDSACASA-N
XLogP3.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-methyl-N-[(1R)-1-(3-methylphenyl)ethyl]benzamide
CID 81361437
4-amino-3-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 55251408
4-amino-3-chloro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide
CID 81360388
4-amino-3-bromo-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide
CID 81360914
4-amino-3-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzamide
CID 81404468
4-amino-N-[1-(3,4-dichlorophenyl)ethyl]-3-fluorobenzamide
CID 63188927
3-amino-N-[(1S)-1-(3-fluorophenyl)ethyl]-4-methylbenzamide
CID 81366044
4-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbenzamide
CID 43699110
3-amino-4-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 39359588
4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide
CID 81371582
4-amino-3-fluoro-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 81408321
4-amino-N-[1-(2-bromophenyl)ethyl]-3-fluorobenzamide
CID 62680240

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide?
The IUPAC name of 4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide (CID 81360739) is 4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide?
The canonical SMILES for 4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide is Cc1cccc([C@H](C)NC(=O)c2ccc(N)c(F)c2)c1.
What is the InChIKey of 4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide?
The InChIKey is NDOBZBHJCJHMEU-NSHDSACASA-N. The full InChI is InChI=1S/C16H17FN2O/c1-10-4-3-5-12(8-10)11(2)19-16(20)13-6-7-15(18)14(17)9-13/h3-9,11H,18H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide?
4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide has a molecular weight of 272.32 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluoro-N-[(1S)-1-(3-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 81360739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).