(6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone

C18H16BrClFNO — CID 90078098

IUPAC(6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone
SMILESCC1(C)Cc2cc(Br)ccc2N(C(=O)c2c(F)cccc2Cl)C1
InChIInChI=1S/C18H16BrClFNO/c1-18(2)9-11-8-12(19)6-7-15(11)22(10-18)17(23)16-13(20)4-3-5-14(16)21/h3-8H,9-10H2,1-2H3
InChIKeyTYPYOOICGKTEKV-UHFFFAOYSA-N
MW396.69 g/mol
LogP5.47
Rot. Bonds1

About (6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone

(6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone (PubChem CID 90078098) has the molecular formula C18H16BrClFNO and a molecular weight of 396.69 g/mol. Its IUPAC name is (6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone.

Molecular Properties

Compound Name(6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone
PubChem CID90078098
Molecular FormulaC18H16BrClFNO
Molecular Weight396.69 g/mol
Exact Mass395.01
IUPAC Name(6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone
SMILESCC1(C)Cc2cc(Br)ccc2N(C(=O)c2c(F)cccc2Cl)C1
InChIInChI=1S/C18H16BrClFNO/c1-18(2)9-11-8-12(19)6-7-15(11)22(10-18)17(23)16-13(20)4-3-5-14(16)21/h3-8H,9-10H2,1-2H3
InChIKeyTYPYOOICGKTEKV-UHFFFAOYSA-N
XLogP5.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.69
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone?
The IUPAC name of (6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone (CID 90078098) is (6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone.
What is the SMILES notation for (6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone?
The canonical SMILES for (6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone is CC1(C)Cc2cc(Br)ccc2N(C(=O)c2c(F)cccc2Cl)C1.
What is the InChIKey of (6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone?
The InChIKey is TYPYOOICGKTEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClFNO/c1-18(2)9-11-8-12(19)6-7-15(11)22(10-18)17(23)16-13(20)4-3-5-14(16)21/h3-8H,9-10H2,1-2H3.
What are the key properties of (6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone?
(6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone has a molecular weight of 396.69 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone is sourced from PubChem (CID 90078098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).