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

C15H19BrFNO — CID 65282660

IUPAC(4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C15H19BrFNO/c1-15(2)6-3-8-18(9-7-15)14(19)11-4-5-12(16)13(17)10-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyWBKSDERRBWAMPN-UHFFFAOYSA-N
MW328.22 g/mol
LogP4.24
Rot. Bonds1

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

(4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone (PubChem CID 65282660) has the molecular formula C15H19BrFNO and a molecular weight of 328.22 g/mol. Its IUPAC name is (4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
PubChem CID65282660
Molecular FormulaC15H19BrFNO
Molecular Weight328.22 g/mol
Exact Mass327.06
IUPAC Name(4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C15H19BrFNO/c1-15(2)6-3-8-18(9-7-15)14(19)11-4-5-12(16)13(17)10-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyWBKSDERRBWAMPN-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-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283849
(2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107988289
(3-chloro-4-iodophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 103222128
(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107952535
(5-bromo-2,4-difluorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 172648531
(4-bromo-3-fluorophenyl)-(2,8-diazaspiro[5.5]undecan-2-yl)methanone
CID 102849604
(3-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone;hydrochloride
CID 119803719
(4,4-dimethylazepan-1-yl)-(4-hydrazinyl-3-methylphenyl)methanone
CID 65286838
1-(4-bromo-3-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146053
(4-bromo-3-fluorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112697956
3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
CID 65282069
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930858

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The IUPAC name of (4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone (CID 65282660) is (4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone.
What is the SMILES notation for (4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The canonical SMILES for (4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone is CC1(C)CCCN(C(=O)c2ccc(Br)c(F)c2)CC1.
What is the InChIKey of (4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
The InChIKey is WBKSDERRBWAMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO/c1-15(2)6-3-8-18(9-7-15)14(19)11-4-5-12(16)13(17)10-11/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of (4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone?
(4-bromo-3-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 (4-bromo-3-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone is sourced from PubChem (CID 65282660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).