2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one

C14H18F3NO2 — CID 116598012

IUPAC2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCC(C)CC(CN)C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-9(2)6-11(8-18)13(19)10-4-3-5-12(7-10)20-14(15,16)17/h3-5,7,9,11H,6,8,18H2,1-2H3
InChIKeyKBJRTUWLSHPEHJ-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.39
Rot. Bonds6

About 2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one

2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one (PubChem CID 116598012) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
PubChem CID116598012
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCC(C)CC(CN)C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H18F3NO2/c1-9(2)6-11(8-18)13(19)10-4-3-5-12(7-10)20-14(15,16)17/h3-5,7,9,11H,6,8,18H2,1-2H3
InChIKeyKBJRTUWLSHPEHJ-UHFFFAOYSA-N
XLogP3.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(aminomethyl)-1-(3-cyclopropyloxyphenyl)-4-methylpentan-1-one
CID 114523852
2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116552839
2-amino-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116554707
2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one
CID 146008195
3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 103458432
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116606380
2-amino-4-methyl-N-[3-(trifluoromethoxy)phenyl]pentanamide
CID 24691365
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
methyl 2-(aminomethyl)-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104840
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride
CID 174349656

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
The IUPAC name of 2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one (CID 116598012) is 2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
The canonical SMILES for 2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one is CC(C)CC(CN)C(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
The InChIKey is KBJRTUWLSHPEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-9(2)6-11(8-18)13(19)10-4-3-5-12(7-10)20-14(15,16)17/h3-5,7,9,11H,6,8,18H2,1-2H3.
What are the key properties of 2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one?
2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one has a molecular weight of 289.30 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one is sourced from PubChem (CID 116598012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).