3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate

C6H12F3NO2 — CID 87893920

IUPAC3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate
SMILESCC(C)C(N)C(=O)C(F)(F)F.O
InChIInChI=1S/C6H10F3NO.H2O/c1-3(2)4(10)5(11)6(7,8)9;/h3-4H,10H2,1-2H3;1H2
InChIKeyCMWZVUBCGMLHAJ-UHFFFAOYSA-N
MW187.16 g/mol
LogP0.28
Rot. Bonds2

About 3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate

3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate (PubChem CID 87893920) has the molecular formula C6H12F3NO2 and a molecular weight of 187.16 g/mol. Its IUPAC name is 3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate.

Molecular Properties

Compound Name3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate
PubChem CID87893920
Molecular FormulaC6H12F3NO2
Molecular Weight187.16 g/mol
Exact Mass187.08
IUPAC Name3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate
SMILESCC(C)C(N)C(=O)C(F)(F)F.O
InChIInChI=1S/C6H10F3NO.H2O/c1-3(2)4(10)5(11)6(7,8)9;/h3-4H,10H2,1-2H3;1H2
InChIKeyCMWZVUBCGMLHAJ-UHFFFAOYSA-N
XLogP0.28
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate?
The IUPAC name of 3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate (CID 87893920) is 3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate.
What is the SMILES notation for 3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate?
The canonical SMILES for 3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate is CC(C)C(N)C(=O)C(F)(F)F.O.
What is the InChIKey of 3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate?
The InChIKey is CMWZVUBCGMLHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO.H2O/c1-3(2)4(10)5(11)6(7,8)9;/h3-4H,10H2,1-2H3;1H2.
What are the key properties of 3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate?
3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate has a molecular weight of 187.16 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1,1-trifluoro-4-methylpentan-2-one;hydrate is sourced from PubChem (CID 87893920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).