3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide

C16H17FN2O2 — CID 107861714

IUPAC3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide
SMILESCc1c(N)cc(C(=O)N[C@H](CO)c2ccccc2)cc1F
InChIInChI=1S/C16H17FN2O2/c1-10-13(17)7-12(8-14(10)18)16(21)19-15(9-20)11-5-3-2-4-6-11/h2-8,15,20H,9,18H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyXHAODPIMBJOJCQ-OAHLLOKOSA-N
MW288.32 g/mol
LogP2.18
Rot. Bonds4

About 3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide

3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide (PubChem CID 107861714) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide
PubChem CID107861714
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide
SMILESCc1c(N)cc(C(=O)N[C@H](CO)c2ccccc2)cc1F
InChIInChI=1S/C16H17FN2O2/c1-10-13(17)7-12(8-14(10)18)16(21)19-15(9-20)11-5-3-2-4-6-11/h2-8,15,20H,9,18H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyXHAODPIMBJOJCQ-OAHLLOKOSA-N
XLogP2.18
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 103772740
1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide
CID 139248401
3-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methylbenzamide
CID 107861785
3,4,5-trifluoro-N-(1-phenylpropyl)benzamide
CID 63189526
3-amino-4-chloro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184761
4-chloro-3-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 103944860
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
4-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184399
3-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]-5-methylbenzamide
CID 110004090
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066
N-(2-chloro-1-phenylethyl)-3,4,5-trifluorobenzamide
CID 114300143
N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
CID 175746997

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide?
The IUPAC name of 3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide (CID 107861714) is 3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide.
What is the SMILES notation for 3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide?
The canonical SMILES for 3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide is Cc1c(N)cc(C(=O)N[C@H](CO)c2ccccc2)cc1F.
What is the InChIKey of 3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide?
The InChIKey is XHAODPIMBJOJCQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-10-13(17)7-12(8-14(10)18)16(21)19-15(9-20)11-5-3-2-4-6-11/h2-8,15,20H,9,18H2,1H3,(H,19,21)/t15-/m1/s1.
What are the key properties of 3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide?
3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide has a molecular weight of 288.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-4-methylbenzamide is sourced from PubChem (CID 107861714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).