(2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid

C9H17F2NO2 — CID 54143768

IUPAC(2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(CCF)CCF
InChIInChI=1S/C9H17F2NO2/c1-7(2)8(9(13)14)12(5-3-10)6-4-11/h7-8H,3-6H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyOCWTXJHMKVRFDN-QMMMGPOBSA-N
MW209.24 g/mol
LogP1.34
Rot. Bonds7

About (2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid

(2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid (PubChem CID 54143768) has the molecular formula C9H17F2NO2 and a molecular weight of 209.24 g/mol. Its IUPAC name is (2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid
PubChem CID54143768
Molecular FormulaC9H17F2NO2
Molecular Weight209.24 g/mol
Exact Mass209.12
IUPAC Name(2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(CCF)CCF
InChIInChI=1S/C9H17F2NO2/c1-7(2)8(9(13)14)12(5-3-10)6-4-11/h7-8H,3-6H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyOCWTXJHMKVRFDN-QMMMGPOBSA-N
XLogP1.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-Dimethyl-L-Valine
CID 11008044
(2S)-2-(dimethylamino)-3,3-dimethylbutanoic acid
CID 22885074
HMBOA hexose
CID 18628337
(2R)-2-(dimethylamino)-3-methylbutanoic acid
CID 40493914
2-(Diethylamino)butanoic acid hydrochloride
CID 54594122
(2R)-2-(dimethylamino)-3,3-dimethylbutanoic acid
CID 92534057
2-(Diethylamino)butanoic acid
CID 23290221
2-(Dimethylamino)-3-methylbutanoic acid
CID 14584527
2-[Carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 23326141
(2S)-3-methyl-2-(trimethylazaniumyl)butanoate
CID 15003841
(1-Carboxy-2-methylpropyl)-trimethylazanium
CID 18628338
(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3,3-dimethylbutanoic acid
CID 54348715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid (CID 54143768) is (2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(CCF)CCF.
What is the InChIKey of (2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid?
The InChIKey is OCWTXJHMKVRFDN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17F2NO2/c1-7(2)8(9(13)14)12(5-3-10)6-4-11/h7-8H,3-6H2,1-2H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid?
(2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid has a molecular weight of 209.24 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 54143768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).