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

C14H18F3NO — CID 116557035

IUPAC3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
SMILESCCCC(C)(N)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO/c1-3-8-13(2,18)12(19)9-10-4-6-11(7-5-10)14(15,16)17/h4-7H,3,8-9,18H2,1-2H3
InChIKeyQBOUNTMTDPPBDB-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.33
Rot. Bonds5

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

3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one (PubChem CID 116557035) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one.

Molecular Properties

Compound Name3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
PubChem CID116557035
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
SMILESCCCC(C)(N)C(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO/c1-3-8-13(2,18)12(19)9-10-4-6-11(7-5-10)14(15,16)17/h4-7H,3,8-9,18H2,1-2H3
InChIKeyQBOUNTMTDPPBDB-UHFFFAOYSA-N
XLogP3.33
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 79202389
3-amino-3-methyl-1-thiophen-2-ylhexan-2-one
CID 116556957
3-amino-3-methyl-1-pyridin-3-ylhexan-2-one
CID 116557063
ethyl (2R)-2-amino-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 75535024
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
2-[4-(1,1-difluorobutyl)phenyl]acetic acid
CID 116992158
3-amino-1-(2-chlorophenyl)-3-methylhexan-2-one
CID 116557106
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
CID 55106534
2-amino-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 150251165
3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one
CID 116557072
N-(1-amino-2-methylpropan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119523391
1-propylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 65129885

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one?
The IUPAC name of 3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one (CID 116557035) is 3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one.
What is the SMILES notation for 3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one?
The canonical SMILES for 3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one is CCCC(C)(N)C(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one?
The InChIKey is QBOUNTMTDPPBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-3-8-13(2,18)12(19)9-10-4-6-11(7-5-10)14(15,16)17/h4-7H,3,8-9,18H2,1-2H3.
What are the key properties of 3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one?
3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one has a molecular weight of 273.30 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one is sourced from PubChem (CID 116557035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).