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

C14H13BrF3NO — CID 115768342

IUPAC[2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C14H13BrF3NO/c1-9-4-6-19(7-5-9)13(20)11-8-10(14(16,17)18)2-3-12(11)15/h2-4,8H,5-7H2,1H3
InChIKeyCVCMSBDOXWMPRU-UHFFFAOYSA-N
MW348.16 g/mol
LogP4.26
Rot. Bonds1

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

[2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 115768342) has the molecular formula C14H13BrF3NO and a molecular weight of 348.16 g/mol. Its IUPAC name is [2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name[2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID115768342
Molecular FormulaC14H13BrF3NO
Molecular Weight348.16 g/mol
Exact Mass347.01
IUPAC Name[2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2cc(C(F)(F)F)ccc2Br)CC1
InChIInChI=1S/C14H13BrF3NO/c1-9-4-6-19(7-5-9)13(20)11-8-10(14(16,17)18)2-3-12(11)15/h2-4,8H,5-7H2,1H3
InChIKeyCVCMSBDOXWMPRU-UHFFFAOYSA-N
XLogP4.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768347
[4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103925363
(2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103852172
(4-fluoro-2-methylphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768398
(2-amino-5-hydroxyphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 102739357
[2-bromo-5-(trifluoromethyl)phenyl]-(2,4-dimethylpiperazin-1-yl)methanone
CID 103816640
3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzoic acid
CID 113352939
[2-bromo-5-(trifluoromethyl)phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 106832465
3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propane-1,2-dione
CID 71114237
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
(3-amino-2-methylphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114407203
(3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107873192

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of [2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 115768342) is [2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for [2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for [2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC1=CCN(C(=O)c2cc(C(F)(F)F)ccc2Br)CC1.
What is the InChIKey of [2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is CVCMSBDOXWMPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NO/c1-9-4-6-19(7-5-9)13(20)11-8-10(14(16,17)18)2-3-12(11)15/h2-4,8H,5-7H2,1H3.
What are the key properties of [2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
[2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 348.16 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 115768342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).