1-(4-chloro-2,5-difluorophenyl)undecan-1-one

C17H23ClF2O — CID 114968948

IUPAC1-(4-chloro-2,5-difluorophenyl)undecan-1-one
SMILESCCCCCCCCCCC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C17H23ClF2O/c1-2-3-4-5-6-7-8-9-10-17(21)13-11-16(20)14(18)12-15(13)19/h11-12H,2-10H2,1H3
InChIKeyRRTPLGQJDKEAOJ-UHFFFAOYSA-N
MW316.82 g/mol
LogP6.33
Rot. Bonds10

About 1-(4-chloro-2,5-difluorophenyl)undecan-1-one

1-(4-chloro-2,5-difluorophenyl)undecan-1-one (PubChem CID 114968948) has the molecular formula C17H23ClF2O and a molecular weight of 316.82 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)undecan-1-one.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)undecan-1-one
PubChem CID114968948
Molecular FormulaC17H23ClF2O
Molecular Weight316.82 g/mol
Exact Mass316.14
IUPAC Name1-(4-chloro-2,5-difluorophenyl)undecan-1-one
SMILESCCCCCCCCCCC(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C17H23ClF2O/c1-2-3-4-5-6-7-8-9-10-17(21)13-11-16(20)14(18)12-15(13)19/h11-12H,2-10H2,1H3
InChIKeyRRTPLGQJDKEAOJ-UHFFFAOYSA-N
XLogP6.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.82
LogP ≤ 56.33
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_1', 'substructure': 'N/A'}

Analyze 1-(4-chloro-2,5-difluorophenyl)undecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-4,5-difluorophenyl)nonan-1-one
CID 107475835
1-(2,4,5-trifluorophenyl)decan-1-one
CID 103301401
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
1-(2-chloro-4,5-difluorophenyl)pentan-1-one
CID 15001812
1-(2-chloro-4-fluoro-5-methylphenyl)hexan-1-one
CID 81044873
3-amino-1-(4-chloro-2,5-difluorophenyl)propan-1-one
CID 84787105
1-(2-chloro-5-fluorophenyl)octan-1-one
CID 105396697
1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734
1-(2,5-difluorophenyl)dodecan-1-one
CID 65448171
1-(5-chloro-2-fluorophenyl)pentan-1-one
CID 83988319
1-(2-fluoro-4-methylphenyl)octan-1-one
CID 114966540
1-(2-fluoro-5-methylphenyl)decan-1-one
CID 114966456

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)undecan-1-one?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)undecan-1-one (CID 114968948) is 1-(4-chloro-2,5-difluorophenyl)undecan-1-one.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)undecan-1-one?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)undecan-1-one is CCCCCCCCCCC(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)undecan-1-one?
The InChIKey is RRTPLGQJDKEAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF2O/c1-2-3-4-5-6-7-8-9-10-17(21)13-11-16(20)14(18)12-15(13)19/h11-12H,2-10H2,1H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)undecan-1-one?
1-(4-chloro-2,5-difluorophenyl)undecan-1-one has a molecular weight of 316.82 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)undecan-1-one is sourced from PubChem (CID 114968948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).