N-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide

C8H13ClF3NO — CID 15577176

IUPACN-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide
SMILESCC(C)(C)C(Cl)CNC(=O)C(F)(F)F
InChIInChI=1S/C8H13ClF3NO/c1-7(2,3)5(9)4-13-6(14)8(10,11)12/h5H,4H2,1-3H3,(H,13,14)
InChIKeyAOIFDRHRULVJRU-UHFFFAOYSA-N
MW231.64 g/mol
LogP2.32
Rot. Bonds2

About N-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide

N-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide (PubChem CID 15577176) has the molecular formula C8H13ClF3NO and a molecular weight of 231.64 g/mol. Its IUPAC name is N-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide
PubChem CID15577176
Molecular FormulaC8H13ClF3NO
Molecular Weight231.64 g/mol
Exact Mass231.06
IUPAC NameN-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide
SMILESCC(C)(C)C(Cl)CNC(=O)C(F)(F)F
InChIInChI=1S/C8H13ClF3NO/c1-7(2,3)5(9)4-13-6(14)8(10,11)12/h5H,4H2,1-3H3,(H,13,14)
InChIKeyAOIFDRHRULVJRU-UHFFFAOYSA-N
XLogP2.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide (CID 15577176) is N-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide is CC(C)(C)C(Cl)CNC(=O)C(F)(F)F.
What is the InChIKey of N-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide?
The InChIKey is AOIFDRHRULVJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClF3NO/c1-7(2,3)5(9)4-13-6(14)8(10,11)12/h5H,4H2,1-3H3,(H,13,14).
What are the key properties of N-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide?
N-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide has a molecular weight of 231.64 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3,3-dimethylbutyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 15577176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).