4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide

C9H12ClF6NO — CID 3619287

IUPAC4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide
SMILESCC(C)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C9H12ClF6NO/c1-5(2)3-4-17-6(18)7(11,12)8(13,14)9(10,15)16/h5H,3-4H2,1-2H3,(H,17,18)
InChIKeyBZTOPNKOXMWEIG-UHFFFAOYSA-N
MW299.64 g/mol
LogP3.25
Rot. Bonds6

About 4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide

4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide (PubChem CID 3619287) has the molecular formula C9H12ClF6NO and a molecular weight of 299.64 g/mol. Its IUPAC name is 4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide.

Molecular Properties

Compound Name4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide
PubChem CID3619287
Molecular FormulaC9H12ClF6NO
Molecular Weight299.64 g/mol
Exact Mass299.05
IUPAC Name4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide
SMILESCC(C)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C9H12ClF6NO/c1-5(2)3-4-17-6(18)7(11,12)8(13,14)9(10,15)16/h5H,3-4H2,1-2H3,(H,17,18)
InChIKeyBZTOPNKOXMWEIG-UHFFFAOYSA-N
XLogP3.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.64
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide?
The IUPAC name of 4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide (CID 3619287) is 4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide.
What is the SMILES notation for 4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide?
The canonical SMILES for 4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide is CC(C)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide?
The InChIKey is BZTOPNKOXMWEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF6NO/c1-5(2)3-4-17-6(18)7(11,12)8(13,14)9(10,15)16/h5H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide?
4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide has a molecular weight of 299.64 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2,3,3,4,4-hexafluoro-N-(3-methylbutyl)butanamide is sourced from PubChem (CID 3619287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).