2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide

C16H26ClF6NO — CID 71672641

IUPAC2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide
SMILESCCCCCCN(CCCCCC)C(=O)C(Cl)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H26ClF6NO/c1-3-5-7-9-11-24(12-10-8-6-4-2)13(25)14(17,15(18,19)20)16(21,22)23/h3-12H2,1-2H3
InChIKeyTVJZPEHIRIRADB-UHFFFAOYSA-N
MW397.83 g/mol
LogP6.08
Rot. Bonds11

About 2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide

2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide (PubChem CID 71672641) has the molecular formula C16H26ClF6NO and a molecular weight of 397.83 g/mol. Its IUPAC name is 2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound Name2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide
PubChem CID71672641
Molecular FormulaC16H26ClF6NO
Molecular Weight397.83 g/mol
Exact Mass397.16
IUPAC Name2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide
SMILESCCCCCCN(CCCCCC)C(=O)C(Cl)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H26ClF6NO/c1-3-5-7-9-11-24(12-10-8-6-4-2)13(25)14(17,15(18,19)20)16(21,22)23/h3-12H2,1-2H3
InChIKeyTVJZPEHIRIRADB-UHFFFAOYSA-N
XLogP6.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.83
LogP ≤ 56.08
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide?
The IUPAC name of 2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide (CID 71672641) is 2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide.
What is the SMILES notation for 2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide?
The canonical SMILES for 2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide is CCCCCCN(CCCCCC)C(=O)C(Cl)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide?
The InChIKey is TVJZPEHIRIRADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClF6NO/c1-3-5-7-9-11-24(12-10-8-6-4-2)13(25)14(17,15(18,19)20)16(21,22)23/h3-12H2,1-2H3.
What are the key properties of 2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide?
2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide has a molecular weight of 397.83 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,3,3-trifluoro-N,N-dihexyl-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 71672641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).