1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one

C14H16BrF2NO — CID 106269349

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one
SMILESO=C1CCCCCCN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H16BrF2NO/c15-11-6-7-12(16)10(14(11)17)9-18-8-4-2-1-3-5-13(18)19/h6-7H,1-5,8-9H2
InChIKeyPNFUSSDABDZJOP-UHFFFAOYSA-N
MW332.19 g/mol
LogP4.02
Rot. Bonds2

About 1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one

1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one (PubChem CID 106269349) has the molecular formula C14H16BrF2NO and a molecular weight of 332.19 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one
PubChem CID106269349
Molecular FormulaC14H16BrF2NO
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one
SMILESO=C1CCCCCCN1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H16BrF2NO/c15-11-6-7-12(16)10(14(11)17)9-18-8-4-2-1-3-5-13(18)19/h6-7H,1-5,8-9H2
InChIKeyPNFUSSDABDZJOP-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 106269330
1-[(3-bromo-2,6-difluorophenyl)methyl]imidazolidine-2,4-dione
CID 106266616
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
1-[(4-bromophenyl)methyl]azepan-2-one
CID 55137398
1-[(3-bromo-2,6-difluorophenyl)methyl]-3,4-dihydro-2H-quinolin-7-amine
CID 106264354
4-[(3-bromo-2,6-difluorophenyl)methyl]-1-methyl-1,4-diazepan-2-one
CID 106269267
1-[(2-amino-6-fluorophenyl)methyl]pyrrolidin-2-one
CID 63330941
1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one
CID 114012007
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethylpiperazin-2-one
CID 106270822
1-[(3-bromo-2,6-difluorophenyl)methyl]-6-fluoro-2,3-dihydroindole
CID 106269290
[1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol
CID 106269231
1-[(3-bromo-2,6-difluorophenyl)methyl]-2,3-dihydroindol-6-amine
CID 106264340

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one (CID 106269349) is 1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one is O=C1CCCCCCN1Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one?
The InChIKey is PNFUSSDABDZJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO/c15-11-6-7-12(16)10(14(11)17)9-18-8-4-2-1-3-5-13(18)19/h6-7H,1-5,8-9H2.
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one?
1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one has a molecular weight of 332.19 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one is sourced from PubChem (CID 106269349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).