2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid

C13H17F2NO2 — CID 129050680

IUPAC2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid
SMILESCC(C)C(F)(F)C(NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17F2NO2/c1-9(2)13(14,15)11(12(17)18)16-8-10-6-4-3-5-7-10/h3-7,9,11,16H,8H2,1-2H3,(H,17,18)
InChIKeyDDORXTQBWIVFCR-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.52
Rot. Bonds6

About 2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid

2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid (PubChem CID 129050680) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid
PubChem CID129050680
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid
SMILESCC(C)C(F)(F)C(NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17F2NO2/c1-9(2)13(14,15)11(12(17)18)16-8-10-6-4-3-5-7-10/h3-7,9,11,16H,8H2,1-2H3,(H,17,18)
InChIKeyDDORXTQBWIVFCR-UHFFFAOYSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid
CID 124634017
N-benzyl-3,3-difluorobutan-2-amine
CID 130723597
(2R)-2-(benzylamino)propanoyl chloride
CID 166639498
2-(benzylamino)-N,N-diethylpropanamide
CID 43112479
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
2-(benzylamino)-1-(4-fluorophenyl)propan-1-one
CID 82100447
2-(benzylamino)-2-hydroxyacetic acid
CID 163519207
(2R)-2-(2-phenylethylamino)propanoic acid
CID 83194551
N-benzyl-1-silylethanamine
CID 173405128
(2S)-2-(benzylamino)-3-phenylbutanoic acid
CID 141046976
(2S)-2-(benzylamino)-N-phenylpropanamide
CID 2443956
2-(benzylamino)-N-phenylpropanamide
CID 4877973

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid?
The IUPAC name of 2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid (CID 129050680) is 2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid.
What is the SMILES notation for 2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid?
The canonical SMILES for 2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid is CC(C)C(F)(F)C(NCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid?
The InChIKey is DDORXTQBWIVFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-9(2)13(14,15)11(12(17)18)16-8-10-6-4-3-5-7-10/h3-7,9,11,16H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid?
2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3,3-difluoro-4-methylpentanoic acid is sourced from PubChem (CID 129050680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).