7-chloro-1-fluoroheptan-3-one

C7H12ClFO — CID 57067675

IUPAC7-chloro-1-fluoroheptan-3-one
SMILESO=C(CCF)CCCCCl
InChIInChI=1S/C7H12ClFO/c8-5-2-1-3-7(10)4-6-9/h1-6H2
InChIKeyREQUAQZXZJKTML-UHFFFAOYSA-N
MW166.62 g/mol
LogP2.32
Rot. Bonds6

About 7-chloro-1-fluoroheptan-3-one

7-chloro-1-fluoroheptan-3-one (PubChem CID 57067675) has the molecular formula C7H12ClFO and a molecular weight of 166.62 g/mol. Its IUPAC name is 7-chloro-1-fluoroheptan-3-one.

Molecular Properties

Compound Name7-chloro-1-fluoroheptan-3-one
PubChem CID57067675
Molecular FormulaC7H12ClFO
Molecular Weight166.62 g/mol
Exact Mass166.06
IUPAC Name7-chloro-1-fluoroheptan-3-one
SMILESO=C(CCF)CCCCCl
InChIInChI=1S/C7H12ClFO/c8-5-2-1-3-7(10)4-6-9/h1-6H2
InChIKeyREQUAQZXZJKTML-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.62
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,15-dichloropentadecan-8-one
CID 175201480
1,11-dichloroundecane-5,7-dione
CID 154391115
1,10-dichlorodecane-3,8-dione
CID 57043927
1-chloropentacosan-7-one
CID 162712808
12-chlorododecan-6-one
CID 162712835
11-chloroundecan-5-one
CID 162712825
7-chloro-3-oxoheptanoic acid
CID 22488478
1-chlorodecan-4-one
CID 65439314
7-chloroheptanoic acid
CID 13188
7-chloro-1-phenylheptan-3-one
CID 57471587
1-chlorononan-3-one
CID 11062938
1-chloropentadecan-3-one
CID 162712829

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-fluoroheptan-3-one?
The IUPAC name of 7-chloro-1-fluoroheptan-3-one (CID 57067675) is 7-chloro-1-fluoroheptan-3-one.
What is the SMILES notation for 7-chloro-1-fluoroheptan-3-one?
The canonical SMILES for 7-chloro-1-fluoroheptan-3-one is O=C(CCF)CCCCCl.
What is the InChIKey of 7-chloro-1-fluoroheptan-3-one?
The InChIKey is REQUAQZXZJKTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClFO/c8-5-2-1-3-7(10)4-6-9/h1-6H2.
What are the key properties of 7-chloro-1-fluoroheptan-3-one?
7-chloro-1-fluoroheptan-3-one has a molecular weight of 166.62 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-fluoroheptan-3-one is sourced from PubChem (CID 57067675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).