4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide

C16H16ClFN2O — CID 81375322

IUPAC4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide
SMILESC[C@H](NCc1ccc(C(N)=O)cc1F)c1ccccc1Cl
InChIInChI=1S/C16H16ClFN2O/c1-10(13-4-2-3-5-14(13)17)20-9-12-7-6-11(16(19)21)8-15(12)18/h2-8,10,20H,9H2,1H3,(H2,19,21)/t10-/m0/s1
InChIKeyIAUDORHPPKPGFT-JTQLQIEISA-N
MW306.77 g/mol
LogP3.43
Rot. Bonds5

About 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide

4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide (PubChem CID 81375322) has the molecular formula C16H16ClFN2O and a molecular weight of 306.77 g/mol. Its IUPAC name is 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide
PubChem CID81375322
Molecular FormulaC16H16ClFN2O
Molecular Weight306.77 g/mol
Exact Mass306.09
IUPAC Name4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide
SMILESC[C@H](NCc1ccc(C(N)=O)cc1F)c1ccccc1Cl
InChIInChI=1S/C16H16ClFN2O/c1-10(13-4-2-3-5-14(13)17)20-9-12-7-6-11(16(19)21)8-15(12)18/h2-8,10,20H,9H2,1H3,(H2,19,21)/t10-/m0/s1
InChIKeyIAUDORHPPKPGFT-JTQLQIEISA-N
XLogP3.43
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 104980004
(1S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81377623
3-fluoro-4-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]benzamide
CID 81348792
4-[(2-chloroanilino)methyl]-3-fluorobenzamide
CID 28581400
3-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzamide
CID 63011266
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81377900
3-methyl-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]benzamide
CID 104930123
3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid
CID 103245793
4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol
CID 28649171
3-fluoro-4-[[1-(5-methylthiophen-2-yl)ethylamino]methyl]benzamide
CID 61474435
(1R)-1-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 28520409
2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 43468217

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide?
The IUPAC name of 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide (CID 81375322) is 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide?
The canonical SMILES for 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide is C[C@H](NCc1ccc(C(N)=O)cc1F)c1ccccc1Cl.
What is the InChIKey of 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide?
The InChIKey is IAUDORHPPKPGFT-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16ClFN2O/c1-10(13-4-2-3-5-14(13)17)20-9-12-7-6-11(16(19)21)8-15(12)18/h2-8,10,20H,9H2,1H3,(H2,19,21)/t10-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide?
4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide has a molecular weight of 306.77 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-fluorobenzamide is sourced from PubChem (CID 81375322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).