Hexafluoro-DL-valine

CAT: 0024-sc-257581ASize: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-257581ASize:1 g

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CAS Number

16063-80-2

Chemical Information

4,4,4,4',4',4'-Hexafluorovaline

CAS Number	16063-80-2
PubChem CID	85954
IUPAC Name	2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
Molecular Formula	C5H5F6NO2
Molecular Weight	225.09
XLogP	-0.9
Topological Polar Surface Area	63.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Heavy Atom Count	14
Formal Charge	0
Complexity	207

SMILES

C(C(C(F)(F)F)C(F)(F)F)(C(=O)O)N

InChI

InChI=1S/C5H5F6NO2/c6-4(7,8)2(5(9,10)11)1(12)3(13)14/h1-2H,12H2,(H,13,14)

InChIKey

KRNSHCKTGFAMPQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16063-80-2

CID: 85954

Formula: C5H5F6NO2

MW: 225.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	225.09
XLogP3	-0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	225.02244737
Monoisotopic Mass	225.02244737
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	207
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes