2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid

C9H17F2NO2 — CID 106488966

IUPAC2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid
SMILESCC(C)CC(CN)(CC(F)F)C(=O)O
InChIInChI=1S/C9H17F2NO2/c1-6(2)3-9(5-12,8(13)14)4-7(10)11/h6-7H,3-5,12H2,1-2H3,(H,13,14)
InChIKeyYOXBHLNXSWYCRA-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.72
Rot. Bonds6

About 2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid

2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid (PubChem CID 106488966) has the molecular formula C9H17F2NO2 and a molecular weight of 209.24 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid
PubChem CID106488966
Molecular FormulaC9H17F2NO2
Molecular Weight209.24 g/mol
Exact Mass209.12
IUPAC Name2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid
SMILESCC(C)CC(CN)(CC(F)F)C(=O)O
InChIInChI=1S/C9H17F2NO2/c1-6(2)3-9(5-12,8(13)14)4-7(10)11/h6-7H,3-5,12H2,1-2H3,(H,13,14)
InChIKeyYOXBHLNXSWYCRA-UHFFFAOYSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-2-(2-hydroxyethyl)-4-methylpentanoic acid
CID 106488991
2-(aminomethyl)-2-(3-fluoropropyl)-4-methylpentanoic acid
CID 106489017
2-(aminomethyl)-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid
CID 106706834
2-(aminomethyl)-2-(2-ethylsulfonylethyl)-4-methylpentanoic acid
CID 106489134
2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-4-methylpentanoic acid
CID 106489052
2-(aminomethyl)-4-methyl-2-(pyrimidin-2-ylmethyl)pentanoic acid
CID 106489036
2-(aminomethyl)-2,4-dimethylpentanoic acid
CID 106487145
2-amino-2-(aminomethyl)-4-methylpentanoic acid
CID 11019164
4-methyl-2,2-bis(2-methylpropyl)pentanamide
CID 170848547
2-(aminomethyl)-4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid
CID 106489071
2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid
CID 174844007
2-(aminomethyl)-3-ethyl-2-(2-methylpropyl)pentanoic acid
CID 106488970

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid (CID 106488966) is 2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid is CC(C)CC(CN)(CC(F)F)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid?
The InChIKey is YOXBHLNXSWYCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO2/c1-6(2)3-9(5-12,8(13)14)4-7(10)11/h6-7H,3-5,12H2,1-2H3,(H,13,14).
What are the key properties of 2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid?
2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid has a molecular weight of 209.24 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid is sourced from PubChem (CID 106488966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).