2-amino-4-(difluoromethyl)-4-methylheptanoic acid

C9H17F2NO2 — CID 129061110

IUPAC2-amino-4-(difluoromethyl)-4-methylheptanoic acid
SMILESCCCC(C)(CC(N)C(=O)O)C(F)F
InChIInChI=1S/C9H17F2NO2/c1-3-4-9(2,8(10)11)5-6(12)7(13)14/h6,8H,3-5,12H2,1-2H3,(H,13,14)
InChIKeyDIONHXZYVDIAPS-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.86
Rot. Bonds6

About 2-amino-4-(difluoromethyl)-4-methylheptanoic acid

2-amino-4-(difluoromethyl)-4-methylheptanoic acid (PubChem CID 129061110) has the molecular formula C9H17F2NO2 and a molecular weight of 209.24 g/mol. Its IUPAC name is 2-amino-4-(difluoromethyl)-4-methylheptanoic acid.

Molecular Properties

Compound Name2-amino-4-(difluoromethyl)-4-methylheptanoic acid
PubChem CID129061110
Molecular FormulaC9H17F2NO2
Molecular Weight209.24 g/mol
Exact Mass209.12
IUPAC Name2-amino-4-(difluoromethyl)-4-methylheptanoic acid
SMILESCCCC(C)(CC(N)C(=O)O)C(F)F
InChIInChI=1S/C9H17F2NO2/c1-3-4-9(2,8(10)11)5-6(12)7(13)14/h6,8H,3-5,12H2,1-2H3,(H,13,14)
InChIKeyDIONHXZYVDIAPS-UHFFFAOYSA-N
XLogP1.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(difluoromethyl)-4-methylheptanoic acid?
The IUPAC name of 2-amino-4-(difluoromethyl)-4-methylheptanoic acid (CID 129061110) is 2-amino-4-(difluoromethyl)-4-methylheptanoic acid.
What is the SMILES notation for 2-amino-4-(difluoromethyl)-4-methylheptanoic acid?
The canonical SMILES for 2-amino-4-(difluoromethyl)-4-methylheptanoic acid is CCCC(C)(CC(N)C(=O)O)C(F)F.
What is the InChIKey of 2-amino-4-(difluoromethyl)-4-methylheptanoic acid?
The InChIKey is DIONHXZYVDIAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO2/c1-3-4-9(2,8(10)11)5-6(12)7(13)14/h6,8H,3-5,12H2,1-2H3,(H,13,14).
What are the key properties of 2-amino-4-(difluoromethyl)-4-methylheptanoic acid?
2-amino-4-(difluoromethyl)-4-methylheptanoic acid has a molecular weight of 209.24 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(difluoromethyl)-4-methylheptanoic acid is sourced from PubChem (CID 129061110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).