5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one

C13H16F3NO — CID 112739531

IUPAC5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one
SMILESCNCCCC(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-17-8-4-6-11(18)9-10-5-2-3-7-12(10)13(14,15)16/h2-3,5,7,17H,4,6,8-9H2,1H3
InChIKeyPKOTVXNDIGTLAD-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.82
Rot. Bonds6

About 5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one

5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one (PubChem CID 112739531) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one.

Molecular Properties

Compound Name5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one
PubChem CID112739531
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one
SMILESCNCCCC(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO/c1-17-8-4-6-11(18)9-10-5-2-3-7-12(10)13(14,15)16/h2-3,5,7,17H,4,6,8-9H2,1H3
InChIKeyPKOTVXNDIGTLAD-UHFFFAOYSA-N
XLogP2.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(methylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]hexanamide
CID 167116783
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
2-[2-(trifluoromethyl)phenyl]acetyl bromide
CID 141376906
N-ethyl-4-(methylamino)-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]butanamide
CID 119682068
methyl 2-oxo-3-[2-(trifluoromethyl)phenyl]propanoate
CID 18370722
1-(5-fluoro-2-methylphenyl)-5-(methylamino)pentan-2-one
CID 105376531
5-(methylamino)-1-pyridin-2-ylpentan-2-one
CID 116555736
N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 14509279
4-[2-(trifluoromethyl)phenyl]butan-2-one
CID 11746021
4-(propan-2-ylamino)-N-[[2-(trifluoromethyl)phenyl]methyl]butanamide
CID 62879951
1-[2-(trifluoromethyl)phenyl]hexan-3-one
CID 64505702
1-(4-ethylphenyl)-5-(methylamino)pentan-2-one
CID 116555578

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one?
The IUPAC name of 5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one (CID 112739531) is 5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one.
What is the SMILES notation for 5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one?
The canonical SMILES for 5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one is CNCCCC(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one?
The InChIKey is PKOTVXNDIGTLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-17-8-4-6-11(18)9-10-5-2-3-7-12(10)13(14,15)16/h2-3,5,7,17H,4,6,8-9H2,1H3.
What are the key properties of 5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one?
5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one has a molecular weight of 259.27 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-1-[2-(trifluoromethyl)phenyl]pentan-2-one is sourced from PubChem (CID 112739531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).