(3S)-3-amino-1,1,1-trifluorobutan-2-one

C4H6F3NO — CID 10678875

IUPAC(3S)-3-amino-1,1,1-trifluorobutan-2-one
SMILESC[C@H](N)C(=O)C(F)(F)F
InChIInChI=1S/C4H6F3NO/c1-2(8)3(9)4(5,6)7/h2H,8H2,1H3/t2-/m0/s1
InChIKeyXDSRRWBHHSHTGP-REOHCLBHSA-N
MW141.09 g/mol
LogP0.47
Rot. Bonds1

About (3S)-3-amino-1,1,1-trifluorobutan-2-one

(3S)-3-amino-1,1,1-trifluorobutan-2-one (PubChem CID 10678875) has the molecular formula C4H6F3NO and a molecular weight of 141.09 g/mol. Its IUPAC name is (3S)-3-amino-1,1,1-trifluorobutan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1,1,1-trifluorobutan-2-one
PubChem CID10678875
Molecular FormulaC4H6F3NO
Molecular Weight141.09 g/mol
Exact Mass141.04
IUPAC Name(3S)-3-amino-1,1,1-trifluorobutan-2-one
SMILESC[C@H](N)C(=O)C(F)(F)F
InChIInChI=1S/C4H6F3NO/c1-2(8)3(9)4(5,6)7/h2H,8H2,1H3/t2-/m0/s1
InChIKeyXDSRRWBHHSHTGP-REOHCLBHSA-N
XLogP0.47
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.09
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1,1,1-trifluorobutan-2-one?
The IUPAC name of (3S)-3-amino-1,1,1-trifluorobutan-2-one (CID 10678875) is (3S)-3-amino-1,1,1-trifluorobutan-2-one.
What is the SMILES notation for (3S)-3-amino-1,1,1-trifluorobutan-2-one?
The canonical SMILES for (3S)-3-amino-1,1,1-trifluorobutan-2-one is C[C@H](N)C(=O)C(F)(F)F.
What is the InChIKey of (3S)-3-amino-1,1,1-trifluorobutan-2-one?
The InChIKey is XDSRRWBHHSHTGP-REOHCLBHSA-N. The full InChI is InChI=1S/C4H6F3NO/c1-2(8)3(9)4(5,6)7/h2H,8H2,1H3/t2-/m0/s1.
What are the key properties of (3S)-3-amino-1,1,1-trifluorobutan-2-one?
(3S)-3-amino-1,1,1-trifluorobutan-2-one has a molecular weight of 141.09 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1,1,1-trifluorobutan-2-one is sourced from PubChem (CID 10678875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).