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

C11H8Br2F3NOS — CID 115772185

IUPAC(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H8Br2F3NOS/c12-7-5-8(19-9(7)13)10(18)17-3-1-6(2-4-17)11(14,15)16/h1,5H,2-4H2
InChIKeyLICBNUYTQPZYLB-UHFFFAOYSA-N
MW419.06 g/mol
LogP4.61
Rot. Bonds1

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

(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 115772185) has the molecular formula C11H8Br2F3NOS and a molecular weight of 419.06 g/mol. Its IUPAC name is (4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID115772185
Molecular FormulaC11H8Br2F3NOS
Molecular Weight419.06 g/mol
Exact Mass416.86
IUPAC Name(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(c1cc(Br)c(Br)s1)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H8Br2F3NOS/c12-7-5-8(19-9(7)13)10(18)17-3-1-6(2-4-17)11(14,15)16/h1,5H,2-4H2
InChIKeyLICBNUYTQPZYLB-UHFFFAOYSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.06
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 79036661
(4,5-dibromothiophen-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 78967348
(3-amino-5-bromo-2-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107873192
[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 115772196
(5-bromofuran-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 115772130
(3-sulfanylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 107036318
[4-(2-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537560
2-amino-2-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489854
(4,5-dibromothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43390963
(4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79030031
(4-amino-3-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489265
1,4-diazepan-1-yl-(4,5-dibromothiophen-2-yl)methanone
CID 78981250

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 115772185) is (4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is O=C(c1cc(Br)c(Br)s1)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is LICBNUYTQPZYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2F3NOS/c12-7-5-8(19-9(7)13)10(18)17-3-1-6(2-4-17)11(14,15)16/h1,5H,2-4H2.
What are the key properties of (4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 419.06 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromothiophen-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 115772185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).