2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one

C17H16F3NO2 — CID 118431522

IUPAC2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one
SMILESCC(C)(C)C(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C17H16F3NO2/c1-16(2,3)15(22)14-9-6-12(10-21-14)11-4-7-13(8-5-11)23-17(18,19)20/h4-10H,1-3H3
InChIKeyKHGKMXJBJLSAOB-UHFFFAOYSA-N
MW323.31 g/mol
LogP4.88
Rot. Bonds3

About 2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one

2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one (PubChem CID 118431522) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one
PubChem CID118431522
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one
SMILESCC(C)(C)C(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C17H16F3NO2/c1-16(2,3)15(22)14-9-6-12(10-21-14)11-4-7-13(8-5-11)23-17(18,19)20/h4-10H,1-3H3
InChIKeyKHGKMXJBJLSAOB-UHFFFAOYSA-N
XLogP4.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dimethylpropyl)-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 118455092
2-methyl-5-phenylpyridine;2-methyl-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 158386173
4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
methyl 5-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyridine-2-carboxylate
CID 134635369
2-(chloromethyl)-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 154074447
2-chloro-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 53224310
1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one
CID 153294435
5-(4-methoxyphenyl)pyridine-2-carboxylic acid
CID 52983912
1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
CID 67889873
2-(difluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 71302315
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one (CID 118431522) is 2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one is CC(C)(C)C(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one?
The InChIKey is KHGKMXJBJLSAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-16(2,3)15(22)14-9-6-12(10-21-14)11-4-7-13(8-5-11)23-17(18,19)20/h4-10H,1-3H3.
What are the key properties of 2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one?
2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one has a molecular weight of 323.31 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 118431522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).