(3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone

C16H12BrF2NO — CID 106944119

IUPAC(3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone
SMILESO=C(c1c(F)ccc(Br)c1F)C1CCNc2ccccc21
InChIInChI=1S/C16H12BrF2NO/c17-11-5-6-12(18)14(15(11)19)16(21)10-7-8-20-13-4-2-1-3-9(10)13/h1-6,10,20H,7-8H2
InChIKeyWRRQYRVNTBZSIX-UHFFFAOYSA-N
MW352.18 g/mol
LogP4.51
Rot. Bonds2

About (3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone

(3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone (PubChem CID 106944119) has the molecular formula C16H12BrF2NO and a molecular weight of 352.18 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone
PubChem CID106944119
Molecular FormulaC16H12BrF2NO
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name(3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone
SMILESO=C(c1c(F)ccc(Br)c1F)C1CCNc2ccccc21
InChIInChI=1S/C16H12BrF2NO/c17-11-5-6-12(18)14(15(11)19)16(21)10-7-8-20-13-4-2-1-3-9(10)13/h1-6,10,20H,7-8H2
InChIKeyWRRQYRVNTBZSIX-UHFFFAOYSA-N
XLogP4.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 116598164
(2,3-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 116598128
(3-bromo-2,6-difluorophenyl)-pyrrolidin-3-ylmethanone
CID 106944034
azetidin-3-yl-(3-bromo-2,6-difluorophenyl)methanone
CID 106944077
azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone
CID 106944074
(3-bromo-2,6-difluorophenyl)-phenylmethanone
CID 106941652
pyrazin-2-yl(1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 116598228
(4-propylphenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 116598109
(4-ethoxyphenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 116598113
N',N'-dimethyl-1,2,3,4-tetrahydroquinoline-4-carbohydrazide
CID 83022374
tert-butyl (4S)-1,2,3,4-tetrahydroquinoline-4-carboxylate
CID 124603961
(2,6-difluoro-3-methylphenyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 82796890

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone?
The IUPAC name of (3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone (CID 106944119) is (3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone is O=C(c1c(F)ccc(Br)c1F)C1CCNc2ccccc21.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone?
The InChIKey is WRRQYRVNTBZSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO/c17-11-5-6-12(18)14(15(11)19)16(21)10-7-8-20-13-4-2-1-3-9(10)13/h1-6,10,20H,7-8H2.
What are the key properties of (3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone?
(3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone has a molecular weight of 352.18 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone is sourced from PubChem (CID 106944119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).