4-amino-2-(trifluoromethyl)pent-1-en-3-one

C6H8F3NO — CID 130564993

IUPAC4-amino-2-(trifluoromethyl)pent-1-en-3-one
SMILESC=C(C(=O)C(C)N)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-3(6(7,8)9)5(11)4(2)10/h4H,1,10H2,2H3
InChIKeyUPWBIHQXNMLIJD-UHFFFAOYSA-N
MW167.13 g/mol
LogP1.02
Rot. Bonds2

About 4-amino-2-(trifluoromethyl)pent-1-en-3-one

4-amino-2-(trifluoromethyl)pent-1-en-3-one (PubChem CID 130564993) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 4-amino-2-(trifluoromethyl)pent-1-en-3-one.

Molecular Properties

Compound Name4-amino-2-(trifluoromethyl)pent-1-en-3-one
PubChem CID130564993
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name4-amino-2-(trifluoromethyl)pent-1-en-3-one
SMILESC=C(C(=O)C(C)N)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-3(6(7,8)9)5(11)4(2)10/h4H,1,10H2,2H3
InChIKeyUPWBIHQXNMLIJD-UHFFFAOYSA-N
XLogP1.02
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(trifluoromethyl)pent-1-en-3-one
CID 90085029
3-amino-2-oxobutanoic acid
CID 19011254
butan-2-yl 2-(trifluoromethyl)prop-2-enoate
CID 91457010
2-methylbutane-2,3-diamine;bis(2,2,2-trifluoroacetic acid)
CID 171930864
3-fluoro-3-methyl-4-(trifluoromethyl)pent-4-en-2-amine
CID 130574590
4,4-dimethyl-2-(trifluoromethyl)hex-1-en-3-one
CID 134267480
(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one
CID 11830941
(4E)-4-methyl-2-(trifluoromethyl)hexa-1,4-dien-3-one
CID 102121795
1-(4-aminophenyl)-2-(trifluoromethyl)prop-2-en-1-one
CID 130564781
(2R)-2-aminopropanoic acid
CID 18611140
(2S)-2-aminopropanoic acid
CID 18446182
(2S)-2-aminopropanoic acid
CID 5950

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(trifluoromethyl)pent-1-en-3-one?
The IUPAC name of 4-amino-2-(trifluoromethyl)pent-1-en-3-one (CID 130564993) is 4-amino-2-(trifluoromethyl)pent-1-en-3-one.
What is the SMILES notation for 4-amino-2-(trifluoromethyl)pent-1-en-3-one?
The canonical SMILES for 4-amino-2-(trifluoromethyl)pent-1-en-3-one is C=C(C(=O)C(C)N)C(F)(F)F.
What is the InChIKey of 4-amino-2-(trifluoromethyl)pent-1-en-3-one?
The InChIKey is UPWBIHQXNMLIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO/c1-3(6(7,8)9)5(11)4(2)10/h4H,1,10H2,2H3.
What are the key properties of 4-amino-2-(trifluoromethyl)pent-1-en-3-one?
4-amino-2-(trifluoromethyl)pent-1-en-3-one has a molecular weight of 167.13 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(trifluoromethyl)pent-1-en-3-one is sourced from PubChem (CID 130564993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).