1-(2-chloro-5-fluorophenyl)octan-1-one

C14H18ClFO — CID 105396697

IUPAC1-(2-chloro-5-fluorophenyl)octan-1-one
SMILESCCCCCCCC(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C14H18ClFO/c1-2-3-4-5-6-7-14(17)12-10-11(16)8-9-13(12)15/h8-10H,2-7H2,1H3
InChIKeyDMTBIYHGZJVCMF-UHFFFAOYSA-N
MW256.75 g/mol
LogP5.02
Rot. Bonds7

About 1-(2-chloro-5-fluorophenyl)octan-1-one

1-(2-chloro-5-fluorophenyl)octan-1-one (PubChem CID 105396697) has the molecular formula C14H18ClFO and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)octan-1-one.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)octan-1-one
PubChem CID105396697
Molecular FormulaC14H18ClFO
Molecular Weight256.75 g/mol
Exact Mass256.10
IUPAC Name1-(2-chloro-5-fluorophenyl)octan-1-one
SMILESCCCCCCCC(=O)c1cc(F)ccc1Cl
InChIInChI=1S/C14H18ClFO/c1-2-3-4-5-6-7-14(17)12-10-11(16)8-9-13(12)15/h8-10H,2-7H2,1H3
InChIKeyDMTBIYHGZJVCMF-UHFFFAOYSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.75
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluorophenyl)dodecan-1-one
CID 65448171
1-(5-fluoro-2-hydroxyphenyl)octan-1-one
CID 86007473
5-amino-1-(2-chloro-5-fluorophenyl)pentan-1-one
CID 105396458
1-(2-chloro-4,5-difluorophenyl)nonan-1-one
CID 107475835
1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
1-(4-fluoro-2-methylphenyl)hexan-1-one
CID 71197787
1-(5-fluoro-2-methoxyphenyl)hexan-1-one
CID 43161521
1-(4-chloro-2,5-difluorophenyl)undecan-1-one
CID 114968948
1-(2-chloro-5-fluorophenyl)-3-(ethylamino)propan-1-one
CID 105396438
1-(2-chloro-5-fluorophenyl)-3-methylsulfanylpropan-1-one
CID 105396768
1-(2-chloro-4,5-dimethylphenyl)nonan-1-one
CID 115483569

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)octan-1-one?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)octan-1-one (CID 105396697) is 1-(2-chloro-5-fluorophenyl)octan-1-one.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)octan-1-one?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)octan-1-one is CCCCCCCC(=O)c1cc(F)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)octan-1-one?
The InChIKey is DMTBIYHGZJVCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO/c1-2-3-4-5-6-7-14(17)12-10-11(16)8-9-13(12)15/h8-10H,2-7H2,1H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)octan-1-one?
1-(2-chloro-5-fluorophenyl)octan-1-one has a molecular weight of 256.75 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)octan-1-one is sourced from PubChem (CID 105396697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).