[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone

C13H9F6NO — CID 115772196

IUPAC[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H9F6NO/c14-9-5-7(6-10(15)11(9)16)12(21)20-3-1-8(2-4-20)13(17,18)19/h1,5-6H,2-4H2
InChIKeyXTTMWVFQPUMKHW-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.44
Rot. Bonds1

About [4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone

[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone (PubChem CID 115772196) has the molecular formula C13H9F6NO and a molecular weight of 309.21 g/mol. Its IUPAC name is [4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone
PubChem CID115772196
Molecular FormulaC13H9F6NO
Molecular Weight309.21 g/mol
Exact Mass309.06
IUPAC Name[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H9F6NO/c14-9-5-7(6-10(15)11(9)16)12(21)20-3-1-8(2-4-20)13(17,18)19/h1,5-6H,2-4H2
InChIKeyXTTMWVFQPUMKHW-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107036318
(3-amino-4-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489206
(3-amino-5-methoxyphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489257
(4-amino-3-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489265
(2-amino-4-fluorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489305
(3-fluoro-4-pyridinyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 115772156
(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 115772185
1H-indazol-6-yl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114490507
2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489735
(3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107873192
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 113368457
(4-amino-2-chlorophenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489307

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of [4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone (CID 115772196) is [4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for [4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone is O=C(c1cc(F)c(F)c(F)c1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of [4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone?
The InChIKey is XTTMWVFQPUMKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO/c14-9-5-7(6-10(15)11(9)16)12(21)20-3-1-8(2-4-20)13(17,18)19/h1,5-6H,2-4H2.
What are the key properties of [4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone?
[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone has a molecular weight of 309.21 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 115772196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).