(4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone

C16H12BrClFNO — CID 106764101

IUPAC(4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
SMILESO=C(c1ccc(Br)c(Cl)c1F)c1cccc2c1CCCN2
InChIInChI=1S/C16H12BrClFNO/c17-12-7-6-11(15(19)14(12)18)16(21)10-3-1-5-13-9(10)4-2-8-20-13/h1,3,5-7,20H,2,4,8H2
InChIKeyQQLKOBQJSDJZKF-UHFFFAOYSA-N
MW368.63 g/mol
LogP4.83
Rot. Bonds2

About (4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone

(4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone (PubChem CID 106764101) has the molecular formula C16H12BrClFNO and a molecular weight of 368.63 g/mol. Its IUPAC name is (4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
PubChem CID106764101
Molecular FormulaC16H12BrClFNO
Molecular Weight368.63 g/mol
Exact Mass366.98
IUPAC Name(4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
SMILESO=C(c1ccc(Br)c(Cl)c1F)c1cccc2c1CCCN2
InChIInChI=1S/C16H12BrClFNO/c17-12-7-6-11(15(19)14(12)18)16(21)10-3-1-5-13-9(10)4-2-8-20-13/h1,3,5-7,20H,2,4,8H2
InChIKeyQQLKOBQJSDJZKF-UHFFFAOYSA-N
XLogP4.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.63
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80547705
5-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80547994
4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80548057
3-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 81266312
N-(4-bromo-3-fluorophenyl)-1,2,3,4-tetrahydroquinoline-5-carboxamide
CID 81846974
N-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroquinoline-5-carboxamide
CID 81853537
N-(5-bromo-2-fluorophenyl)-1,2,3,4-tetrahydroquinoline-5-carboxamide
CID 81853888
N-(4-bromo-2-fluorophenyl)-1,2,3,4-tetrahydroquinoline-5-carboxamide
CID 81854170
3-chloro-4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 82878253
2-(2-Chloro-5-fluorophenyl)-1-(1,2,3,4-tetrahydroquinolin-5-yl)ethanone
CID 102622227
2-(3-Chloro-2-fluorophenyl)-1-(1,2,3,4-tetrahydroquinolin-5-yl)ethanone
CID 102865320
5-[(4-Bromo-3-chlorophenyl)methylamino]-2-fluorobenzamide
CID 102975726

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?
The IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone (CID 106764101) is (4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone.
What is the SMILES notation for (4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?
The canonical SMILES for (4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone is O=C(c1ccc(Br)c(Cl)c1F)c1cccc2c1CCCN2.
What is the InChIKey of (4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?
The InChIKey is QQLKOBQJSDJZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO/c17-12-7-6-11(15(19)14(12)18)16(21)10-3-1-5-13-9(10)4-2-8-20-13/h1,3,5-7,20H,2,4,8H2.
What are the key properties of (4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone?
(4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone has a molecular weight of 368.63 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chloro-2-fluorophenyl)-(1,2,3,4-tetrahydroquinolin-5-yl)methanone is sourced from PubChem (CID 106764101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).