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

C14H14BrF3N2O — CID 107873192

IUPAC(3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H14BrF3N2O/c1-8-11(6-10(15)7-12(8)19)13(21)20-4-2-9(3-5-20)14(16,17)18/h2,6-7H,3-5,19H2,1H3
InChIKeyJAKSXUMDSBLRCC-UHFFFAOYSA-N
MW363.18 g/mol
LogP3.67
Rot. Bonds1

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

(3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 107873192) has the molecular formula C14H14BrF3N2O and a molecular weight of 363.18 g/mol. Its IUPAC name is (3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID107873192
Molecular FormulaC14H14BrF3N2O
Molecular Weight363.18 g/mol
Exact Mass362.02
IUPAC Name(3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H14BrF3N2O/c1-8-11(6-10(15)7-12(8)19)13(21)20-4-2-9(3-5-20)14(16,17)18/h2,6-7H,3-5,19H2,1H3
InChIKeyJAKSXUMDSBLRCC-UHFFFAOYSA-N
XLogP3.67
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 107873192) is (3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is Cc1c(N)cc(Br)cc1C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is JAKSXUMDSBLRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2O/c1-8-11(6-10(15)7-12(8)19)13(21)20-4-2-9(3-5-20)14(16,17)18/h2,6-7H,3-5,19H2,1H3.
What are the key properties of (3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 363.18 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 107873192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).