3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one

C14H18F3NO — CID 102756961

IUPAC3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one
SMILESCc1cc(C(F)(F)F)ccc1C(=O)CC(N)C(C)C
InChIInChI=1S/C14H18F3NO/c1-8(2)12(18)7-13(19)11-5-4-10(6-9(11)3)14(15,16)17/h4-6,8,12H,7,18H2,1-3H3
InChIKeyRYUTYFWJEKDJKW-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.57
Rot. Bonds4

About 3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one

3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one (PubChem CID 102756961) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one
PubChem CID102756961
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one
SMILESCc1cc(C(F)(F)F)ccc1C(=O)CC(N)C(C)C
InChIInChI=1S/C14H18F3NO/c1-8(2)12(18)7-13(19)11-5-4-10(6-9(11)3)14(15,16)17/h4-6,8,12H,7,18H2,1-3H3
InChIKeyRYUTYFWJEKDJKW-UHFFFAOYSA-N
XLogP3.57
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
4,4,4-trifluoro-1-[2-methyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 102752652
2-(2-methylpropylsulfanyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102752505
3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 175668332
3-(methylamino)-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 102756704
2-(2-amino-1,3-thiazol-4-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102756784
2-[1-(aminomethyl)cyclobutyl]-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102756919
1-(2,4-dimethylphenyl)-3,4,4-trimethylpentan-1-one
CID 55262245
2-hydroxy-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one
CID 103454075
1-[2-methyl-4-(trifluoromethyl)phenyl]-2-pyridin-2-ylethanone
CID 102752303
2-(3-bromophenyl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102752332
1-[2-methyl-4-(trifluoromethyl)phenyl]-2-pyridin-3-ylethanone
CID 102752411

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one?
The IUPAC name of 3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one (CID 102756961) is 3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one.
What is the SMILES notation for 3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one?
The canonical SMILES for 3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one is Cc1cc(C(F)(F)F)ccc1C(=O)CC(N)C(C)C.
What is the InChIKey of 3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one?
The InChIKey is RYUTYFWJEKDJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-8(2)12(18)7-13(19)11-5-4-10(6-9(11)3)14(15,16)17/h4-6,8,12H,7,18H2,1-3H3.
What are the key properties of 3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one?
3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one has a molecular weight of 273.30 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-1-[2-methyl-4-(trifluoromethyl)phenyl]pentan-1-one is sourced from PubChem (CID 102756961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).