5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide

C16H16F2N2O — CID 95624643

IUPAC5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide
SMILESCc1ccc(N[C@@H](C)c2c(F)cccc2F)cc1C(N)=O
InChIInChI=1S/C16H16F2N2O/c1-9-6-7-11(8-12(9)16(19)21)20-10(2)15-13(17)4-3-5-14(15)18/h3-8,10,20H,1-2H3,(H2,19,21)/t10-/m0/s1
InChIKeyZJOWKARPFOEJHU-JTQLQIEISA-N
MW290.31 g/mol
LogP3.55
Rot. Bonds4

About 5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide

5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide (PubChem CID 95624643) has the molecular formula C16H16F2N2O and a molecular weight of 290.31 g/mol. Its IUPAC name is 5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide.

Molecular Properties

Compound Name5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide
PubChem CID95624643
Molecular FormulaC16H16F2N2O
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide
SMILESCc1ccc(N[C@@H](C)c2c(F)cccc2F)cc1C(N)=O
InChIInChI=1S/C16H16F2N2O/c1-9-6-7-11(8-12(9)16(19)21)20-10(2)15-13(17)4-3-5-14(15)18/h3-8,10,20H,1-2H3,(H2,19,21)/t10-/m0/s1
InChIKeyZJOWKARPFOEJHU-JTQLQIEISA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[1-(2,5-difluorophenyl)ethylamino]-2-methylbenzamide
CID 56788859
2-[5-[1-(2,6-difluorophenyl)ethylamino]-2-methoxyphenoxy]acetamide
CID 56805403
2-methyl-5-[[(2R,3R)-3-methylpentan-2-yl]amino]benzamide
CID 99821197
2-methyl-5-[[(2S,3R)-3-methylpentan-2-yl]amino]benzamide
CID 99821199
5-[[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]amino]-2-methylbenzamide
CID 95255161
2-fluoro-5-[1-(5-methylthiophen-2-yl)ethylamino]benzamide
CID 43705343
3-[1-(2,6-difluorophenyl)ethylamino]benzenesulfonamide
CID 43098562
5-bromo-N-[1-(2,6-difluorophenyl)ethyl]-2-methylbenzamide
CID 65306853
5-[1-(2,4-dichlorophenyl)ethylamino]-2-fluorobenzamide
CID 43705401
N-[1-(2,6-difluorophenyl)ethyl]-2,5-dimethylaniline
CID 43110826
N-[1-(2,6-difluorophenyl)ethyl]-3-methylsulfanylaniline
CID 43191040
N-[1-(2,6-difluorophenyl)ethyl]-4-methylsulfanylaniline
CID 43192263

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide?
The IUPAC name of 5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide (CID 95624643) is 5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide.
What is the SMILES notation for 5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide?
The canonical SMILES for 5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide is Cc1ccc(N[C@@H](C)c2c(F)cccc2F)cc1C(N)=O.
What is the InChIKey of 5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide?
The InChIKey is ZJOWKARPFOEJHU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16F2N2O/c1-9-6-7-11(8-12(9)16(19)21)20-10(2)15-13(17)4-3-5-14(15)18/h3-8,10,20H,1-2H3,(H2,19,21)/t10-/m0/s1.
What are the key properties of 5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide?
5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide has a molecular weight of 290.31 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methylbenzamide is sourced from PubChem (CID 95624643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).