1,1,1-trifluoro-4-methyliminopentan-2-one

C6H8F3NO — CID 7392506

IUPAC1,1,1-trifluoro-4-methyliminopentan-2-one
SMILESC/N=C(\C)CC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-4(10-2)3-5(11)6(7,8)9/h3H2,1-2H3/b10-4+
InChIKeyIIANUDLCVRBIEZ-ONNFQVAWSA-N
MW167.13 g/mol
LogP1.60
Rot. Bonds2

About 1,1,1-trifluoro-4-methyliminopentan-2-one

1,1,1-trifluoro-4-methyliminopentan-2-one (PubChem CID 7392506) has the molecular formula C6H8F3NO and a molecular weight of 167.13 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methyliminopentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methyliminopentan-2-one
PubChem CID7392506
Molecular FormulaC6H8F3NO
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name1,1,1-trifluoro-4-methyliminopentan-2-one
SMILESC/N=C(\C)CC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO/c1-4(10-2)3-5(11)6(7,8)9/h3H2,1-2H3/b10-4+
InChIKeyIIANUDLCVRBIEZ-ONNFQVAWSA-N
XLogP1.60
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Acetylaceton-mono-methylimid
CID 14454679
4-Methyliminopentane-2,3-dione
CID 129655631
N,N'-Ethylenebis(trifluoroacetylacetoneimine)
CID 193293
N,N'-Ethylenebis(5,5,5-trifluoro-4-oxopentan-2-imine)
CID 597142
3-[(Trifluoromethyl)imino]pentane-2,4-dione
CID 13263481
2-Pentanone, 1,1,1,5,5,5-hexafluoro-4-[(2,2,2-trifluoroethyl)imino]-
CID 15051445
6,6,6-Trifluoro-3-methyliminohexan-2-one
CID 91429249
1,1,1-Trifluoro-4-propyliminopentan-2-one
CID 118001960
1,1,5,5-Tetrafluoro-3-propan-2-yliminopentan-2-one
CID 125487257
Copper;1,1,1,5,5,5-hexafluoro-4-(2,2,2-trifluoroethylimino)pentan-2-one
CID 132054616
5,5,5-Trifluoro-4-propyliminopentan-2-one
CID 144821708
5,5,5-Trifluoro-4-methyliminopentan-2-one
CID 176049046

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methyliminopentan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-methyliminopentan-2-one (CID 7392506) is 1,1,1-trifluoro-4-methyliminopentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-methyliminopentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-methyliminopentan-2-one is C/N=C(\C)CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methyliminopentan-2-one?
The InChIKey is IIANUDLCVRBIEZ-ONNFQVAWSA-N. The full InChI is InChI=1S/C6H8F3NO/c1-4(10-2)3-5(11)6(7,8)9/h3H2,1-2H3/b10-4+.
What are the key properties of 1,1,1-trifluoro-4-methyliminopentan-2-one?
1,1,1-trifluoro-4-methyliminopentan-2-one has a molecular weight of 167.13 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methyliminopentan-2-one is sourced from PubChem (CID 7392506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).