(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide

C12H16F2N2O2 — CID 61178920

IUPAC(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C12H16F2N2O2/c1-7(2)10(15)11(17)16-8-4-3-5-9(6-8)18-12(13)14/h3-7,10,12H,15H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyMMFBFHPIABMJAD-JTQLQIEISA-N
MW258.27 g/mol
LogP2.21
Rot. Bonds5

About (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide

(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide (PubChem CID 61178920) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide
PubChem CID61178920
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(OC(F)F)c1
InChIInChI=1S/C12H16F2N2O2/c1-7(2)10(15)11(17)16-8-4-3-5-9(6-8)18-12(13)14/h3-7,10,12H,15H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyMMFBFHPIABMJAD-JTQLQIEISA-N
XLogP2.21
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]propanamide
CID 61146338
(2S,3S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylpentanamide
CID 61179102
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]propanamide;hydrochloride
CID 119280792
2-amino-N-[3-(difluoromethoxy)phenyl]-3,3-dimethylbutanamide
CID 76887533
(2R)-2-amino-N-(3-butan-2-yloxyphenyl)-3-methylbutanamide
CID 79013272
N-[3-(difluoromethoxy)phenyl]-2-(methylamino)propanamide
CID 62638211
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylpentanamide;hydrochloride
CID 119707765
2-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119284740
(2S)-2-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119284742
(2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide
CID 39350922
2-amino-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-methylbutanamide;hydrochloride
CID 119277909
2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
CID 43708782

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide (CID 61178920) is (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)Nc1cccc(OC(F)F)c1.
What is the InChIKey of (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide?
The InChIKey is MMFBFHPIABMJAD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-7(2)10(15)11(17)16-8-4-3-5-9(6-8)18-12(13)14/h3-7,10,12H,15H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide?
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide has a molecular weight of 258.27 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide is sourced from PubChem (CID 61178920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).