(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone

C15H19BrFNO — CID 107952535

IUPAC(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C15H19BrFNO/c1-15(2)7-4-9-18(10-8-15)14(19)11-5-3-6-12(16)13(11)17/h3,5-6H,4,7-10H2,1-2H3
InChIKeyLXVMQDSFFZAXFE-UHFFFAOYSA-N
MW328.22 g/mol
LogP4.24
Rot. Bonds1

About (3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone

(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 107952535) has the molecular formula C15H19BrFNO and a molecular weight of 328.22 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
PubChem CID107952535
Molecular FormulaC15H19BrFNO
Molecular Weight328.22 g/mol
Exact Mass327.06
IUPAC Name(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C15H19BrFNO/c1-15(2)7-4-9-18(10-8-15)14(19)11-5-3-6-12(16)13(11)17/h3,5-6H,4,7-10H2,1-2H3
InChIKeyLXVMQDSFFZAXFE-UHFFFAOYSA-N
XLogP4.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone
CID 80711269
(3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone
CID 106544396
(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 106544432
1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 167793126
(4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282660
(2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107988289
(2,3-difluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036846
(2-bromo-3-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 103853932
(3-bromo-2-fluorophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 106544565
(3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406728
(3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 107949380
(5-bromo-2-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282955

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of (3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone (CID 107952535) is (3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for (3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone is CC1(C)CCCN(C(=O)c2cccc(Br)c2F)CC1.
What is the InChIKey of (3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is LXVMQDSFFZAXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO/c1-15(2)7-4-9-18(10-8-15)14(19)11-5-3-6-12(16)13(11)17/h3,5-6H,4,7-10H2,1-2H3.
What are the key properties of (3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone has a molecular weight of 328.22 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 107952535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).