6-chlorohexanoyl(trifluoro)boranuide

C6H10BClF3O- — CID 131801554

IUPAC6-chlorohexanoyl(trifluoro)boranuide
SMILESO=C(CCCCCCl)[B-](F)(F)F
InChIInChI=1S/C6H10BClF3O/c8-5-3-1-2-4-6(12)7(9,10)11/h1-5H2/q-1
InChIKeyMLHYHQNBZWZMPM-UHFFFAOYSA-N
MW201.40 g/mol
LogP2.74
Rot. Bonds6

About 6-chlorohexanoyl(trifluoro)boranuide

6-chlorohexanoyl(trifluoro)boranuide (PubChem CID 131801554) has the molecular formula C6H10BClF3O- and a molecular weight of 201.40 g/mol. Its IUPAC name is 6-chlorohexanoyl(trifluoro)boranuide.

Molecular Properties

Compound Name6-chlorohexanoyl(trifluoro)boranuide
PubChem CID131801554
Molecular FormulaC6H10BClF3O-
Molecular Weight201.40 g/mol
Exact Mass201.05
IUPAC Name6-chlorohexanoyl(trifluoro)boranuide
SMILESO=C(CCCCCCl)[B-](F)(F)F
InChIInChI=1S/C6H10BClF3O/c8-5-3-1-2-4-6(12)7(9,10)11/h1-5H2/q-1
InChIKeyMLHYHQNBZWZMPM-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.40
LogP ≤ 52.74
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,15-dichloropentadecan-8-one
CID 175201480
7-chloroheptanoic acid
CID 13188
12-chlorododecan-2-one
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chloromethane;11-chloroundecanoic acid
CID 162366476
1,11-dichloroundecane-5,7-dione
CID 154391115
7-chloro-1-fluoroheptan-3-one
CID 57067675
2,9-dichloronon-1-en-1-one
CID 174703689
30-chloro-N-hydroxytriacontanamide
CID 87686920
14-chloro-N-hydroxytetradecanamide
CID 87682446
33-chloro-N-hydroxytritriacontanamide
CID 87686869
11-chloroundecan-5-one
CID 162712825
12-chlorododecan-6-one
CID 162712835

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexanoyl(trifluoro)boranuide?
The IUPAC name of 6-chlorohexanoyl(trifluoro)boranuide (CID 131801554) is 6-chlorohexanoyl(trifluoro)boranuide.
What is the SMILES notation for 6-chlorohexanoyl(trifluoro)boranuide?
The canonical SMILES for 6-chlorohexanoyl(trifluoro)boranuide is O=C(CCCCCCl)[B-](F)(F)F.
What is the InChIKey of 6-chlorohexanoyl(trifluoro)boranuide?
The InChIKey is MLHYHQNBZWZMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BClF3O/c8-5-3-1-2-4-6(12)7(9,10)11/h1-5H2/q-1.
What are the key properties of 6-chlorohexanoyl(trifluoro)boranuide?
6-chlorohexanoyl(trifluoro)boranuide has a molecular weight of 201.40 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexanoyl(trifluoro)boranuide is sourced from PubChem (CID 131801554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).