(2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone

C15H19BrClNO — CID 107988289

IUPAC(2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C15H19BrClNO/c1-15(2)6-3-8-18(9-7-15)14(19)12-5-4-11(17)10-13(12)16/h4-5,10H,3,6-9H2,1-2H3
InChIKeyVQNZQXHORAHFFR-UHFFFAOYSA-N
MW344.68 g/mol
LogP4.75
Rot. Bonds1

About (2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone

(2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 107988289) has the molecular formula C15H19BrClNO and a molecular weight of 344.68 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
PubChem CID107988289
Molecular FormulaC15H19BrClNO
Molecular Weight344.68 g/mol
Exact Mass343.03
IUPAC Name(2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C15H19BrClNO/c1-15(2)6-3-8-18(9-7-15)14(19)12-5-4-11(17)10-13(12)16/h4-5,10H,3,6-9H2,1-2H3
InChIKeyVQNZQXHORAHFFR-UHFFFAOYSA-N
XLogP4.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone with MolForge

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Related Compounds

(4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282816
(2-bromo-4-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103766520
6-azaspiro[2.5]octan-6-yl-(2-bromo-4-chlorophenyl)methanone
CID 167530261
3-azaspiro[5.5]undecan-3-yl-(2-bromo-4-chlorophenyl)methanone
CID 107988255
(5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282955
(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 107988267
(4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282660
(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107952535
(2-bromo-4-chlorophenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113257745
(2-bromo-4-chlorophenyl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
CID 103887574
(2-bromo-4-fluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036772
(2-bromo-4-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765515

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of (2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone (CID 107988289) is (2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for (2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone is CC1(C)CCCN(C(=O)c2ccc(Cl)cc2Br)CC1.
What is the InChIKey of (2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is VQNZQXHORAHFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO/c1-15(2)6-3-8-18(9-7-15)14(19)12-5-4-11(17)10-13(12)16/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of (2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
(2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone has a molecular weight of 344.68 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 107988289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).