azepan-1-yl-(3-chloro-2-fluorophenyl)methanone

C13H15ClFNO — CID 80949460

IUPACazepan-1-yl-(3-chloro-2-fluorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1F)N1CCCCCC1
InChIInChI=1S/C13H15ClFNO/c14-11-7-5-6-10(12(11)15)13(17)16-8-3-1-2-4-9-16/h5-7H,1-4,8-9H2
InChIKeyFGMJJRGOSSOHQZ-UHFFFAOYSA-N
MW255.72 g/mol
LogP3.50
Rot. Bonds1

About azepan-1-yl-(3-chloro-2-fluorophenyl)methanone

azepan-1-yl-(3-chloro-2-fluorophenyl)methanone (PubChem CID 80949460) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is azepan-1-yl-(3-chloro-2-fluorophenyl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(3-chloro-2-fluorophenyl)methanone
PubChem CID80949460
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Nameazepan-1-yl-(3-chloro-2-fluorophenyl)methanone
SMILESO=C(c1cccc(Cl)c1F)N1CCCCCC1
InChIInChI=1S/C13H15ClFNO/c14-11-7-5-6-10(12(11)15)13(17)16-8-3-1-2-4-9-16/h5-7H,1-4,8-9H2
InChIKeyFGMJJRGOSSOHQZ-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 81266012
(3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406728
4-(3-chloro-2-fluorobenzoyl)piperazine-1-sulfonamide
CID 81004842
(2-fluoro-3-iodophenyl)-pyrrolidin-1-ylmethanone
CID 164895955
(3-chloro-2-fluorophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 81265224
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
3-[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]propanoic acid
CID 81265149
[4-(2-chloroethoxy)piperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 82701310
2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 81265400
azepan-1-yl-(2,6-dichlorophenyl)methanone
CID 644555
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 81264813

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(3-chloro-2-fluorophenyl)methanone?
The IUPAC name of azepan-1-yl-(3-chloro-2-fluorophenyl)methanone (CID 80949460) is azepan-1-yl-(3-chloro-2-fluorophenyl)methanone.
What is the SMILES notation for azepan-1-yl-(3-chloro-2-fluorophenyl)methanone?
The canonical SMILES for azepan-1-yl-(3-chloro-2-fluorophenyl)methanone is O=C(c1cccc(Cl)c1F)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(3-chloro-2-fluorophenyl)methanone?
The InChIKey is FGMJJRGOSSOHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO/c14-11-7-5-6-10(12(11)15)13(17)16-8-3-1-2-4-9-16/h5-7H,1-4,8-9H2.
What are the key properties of azepan-1-yl-(3-chloro-2-fluorophenyl)methanone?
azepan-1-yl-(3-chloro-2-fluorophenyl)methanone has a molecular weight of 255.72 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(3-chloro-2-fluorophenyl)methanone is sourced from PubChem (CID 80949460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).