4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide

C16H13FN2O — CID 7393089

IUPAC4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(C#N)cc1F)c1ccccc1
InChIInChI=1S/C16H13FN2O/c1-11(13-5-3-2-4-6-13)19-16(20)14-8-7-12(10-18)9-15(14)17/h2-9,11H,1H3,(H,19,20)/t11-/m0/s1
InChIKeyXUFHTSIHZVNDKN-NSHDSACASA-N
MW268.29 g/mol
LogP3.19
Rot. Bonds3

About 4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide

4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 7393089) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide
PubChem CID7393089
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccc(C#N)cc1F)c1ccccc1
InChIInChI=1S/C16H13FN2O/c1-11(13-5-3-2-4-6-13)19-16(20)14-8-7-12(10-18)9-15(14)17/h2-9,11H,1H3,(H,19,20)/t11-/m0/s1
InChIKeyXUFHTSIHZVNDKN-NSHDSACASA-N
XLogP3.19
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-methyl-N-(1-phenylethyl)benzamide
CID 79770350
4-chloro-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 26004040
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
2-(4-cyano-2-fluoroanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 99637714
2-(4-cyano-2-fluoroanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 99637713
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
2,3,4,5-tetrafluoro-N-[(1S)-1-phenylethyl]benzamide
CID 2333383
2-[(3-cyanobenzoyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 7758774
2-bromo-N-[1-(4-cyanophenyl)ethyl]-5-fluorobenzamide
CID 60736786
5-cyano-2-fluoro-N-propan-2-ylbenzamide
CID 83405153
2-bromo-4-fluoro-N-(1-phenylethyl)benzamide
CID 24708890
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide (CID 7393089) is 4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide is C[C@H](NC(=O)c1ccc(C#N)cc1F)c1ccccc1.
What is the InChIKey of 4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is XUFHTSIHZVNDKN-NSHDSACASA-N. The full InChI is InChI=1S/C16H13FN2O/c1-11(13-5-3-2-4-6-13)19-16(20)14-8-7-12(10-18)9-15(14)17/h2-9,11H,1H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide?
4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 268.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 7393089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).