1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one

C16H21BrClFO — CID 106764158

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one
SMILESCCCCCCCCCC(=O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H21BrClFO/c1-2-3-4-5-6-7-8-9-14(20)12-10-11-13(17)15(18)16(12)19/h10-11H,2-9H2,1H3
InChIKeyDESKLKWGRQCBSC-UHFFFAOYSA-N
MW363.70 g/mol
LogP6.57
Rot. Bonds9

About 1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one

1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one (PubChem CID 106764158) has the molecular formula C16H21BrClFO and a molecular weight of 363.70 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one
PubChem CID106764158
Molecular FormulaC16H21BrClFO
Molecular Weight363.70 g/mol
Exact Mass362.04
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one
SMILESCCCCCCCCCC(=O)c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C16H21BrClFO/c1-2-3-4-5-6-7-8-9-14(20)12-10-11-13(17)15(18)16(12)19/h10-11H,2-9H2,1H3
InChIKeyDESKLKWGRQCBSC-UHFFFAOYSA-N
XLogP6.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.70
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2-chlorophenyl)nonan-1-one
CID 114966915
1-(4-bromo-3-chloro-2-fluorophenyl)-3-(methylamino)propan-1-one
CID 106763954
1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 106761854
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
1-(2-bromo-4-methylphenyl)heptan-1-one
CID 114966698
1-(2-chloro-5-fluorophenyl)octan-1-one
CID 105396697
1-(5-amino-2-bromophenyl)undecan-1-one
CID 116602809
2-amino-1-(4-bromo-3-chloro-2-fluorophenyl)pentan-1-one
CID 106763933
1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-4-yloxypropan-1-one
CID 106763987
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2-chloro-4,5-difluorophenyl)nonan-1-one
CID 107475835

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one (CID 106764158) is 1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one is CCCCCCCCCC(=O)c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one?
The InChIKey is DESKLKWGRQCBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClFO/c1-2-3-4-5-6-7-8-9-14(20)12-10-11-13(17)15(18)16(12)19/h10-11H,2-9H2,1H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one?
1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one has a molecular weight of 363.70 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)decan-1-one is sourced from PubChem (CID 106764158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).