(3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone

C14H17BrFNO — CID 106544396

IUPAC(3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C14H17BrFNO/c1-10-4-3-8-17(9-7-10)14(18)11-5-2-6-12(15)13(11)16/h2,5-6,10H,3-4,7-9H2,1H3
InChIKeyXJWNAZCTBAGBDQ-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.85
Rot. Bonds1

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

(3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone (PubChem CID 106544396) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is (3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone
PubChem CID106544396
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name(3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cccc(Br)c2F)CC1
InChIInChI=1S/C14H17BrFNO/c1-10-4-3-8-17(9-7-10)14(18)11-5-2-6-12(15)13(11)16/h2,5-6,10H,3-4,7-9H2,1H3
InChIKeyXJWNAZCTBAGBDQ-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-bromo-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 106544432
(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 103989224
(3-bromo-2-fluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107952535
(3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 107949380
N-[1-(3-bromo-2-fluorobenzoyl)piperidin-4-yl]propanamide
CID 106544278
(3-bromo-2-fluorophenyl)-[3-(bromomethyl)piperidin-1-yl]methanone
CID 107956609
(2-bromophenyl)-(3-methylpiperidin-1-yl)methanone
CID 2842644
(3-bromo-2-fluorophenyl)-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 106547486
N-[[1-(3-bromo-2-fluorobenzoyl)piperidin-4-yl]methyl]acetamide
CID 106544352
(3-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 55247851
(4-methylazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 84581077
ethyl (3R)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylate
CID 106548126

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone (CID 106544396) is (3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2cccc(Br)c2F)CC1.
What is the InChIKey of (3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone?
The InChIKey is XJWNAZCTBAGBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-10-4-3-8-17(9-7-10)14(18)11-5-2-6-12(15)13(11)16/h2,5-6,10H,3-4,7-9H2,1H3.
What are the key properties of (3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone?
(3-bromo-2-fluorophenyl)-(4-methylazepan-1-yl)methanone has a molecular weight of 314.20 g/mol, XLogP of 3.85, 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-methylazepan-1-yl)methanone is sourced from PubChem (CID 106544396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).