N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide

C12H22ClF2NO — CID 107491065

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)N(CCCl)CC(F)F)C(C)(C)C
InChIInChI=1S/C12H22ClF2NO/c1-9(12(2,3)4)7-11(17)16(6-5-13)8-10(14)15/h9-10H,5-8H2,1-4H3
InChIKeyWZPXIFNJJFCOBF-UHFFFAOYSA-N
MW269.76 g/mol
LogP3.39
Rot. Bonds6

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide (PubChem CID 107491065) has the molecular formula C12H22ClF2NO and a molecular weight of 269.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide
PubChem CID107491065
Molecular FormulaC12H22ClF2NO
Molecular Weight269.76 g/mol
Exact Mass269.14
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)N(CCCl)CC(F)F)C(C)(C)C
InChIInChI=1S/C12H22ClF2NO/c1-9(12(2,3)4)7-11(17)16(6-5-13)8-10(14)15/h9-10H,5-8H2,1-4H3
InChIKeyWZPXIFNJJFCOBF-UHFFFAOYSA-N
XLogP3.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 53.39
H-Bond Donors ≤ 50
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-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide (CID 107491065) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide is CC(CC(=O)N(CCCl)CC(F)F)C(C)(C)C.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide?
The InChIKey is WZPXIFNJJFCOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClF2NO/c1-9(12(2,3)4)7-11(17)16(6-5-13)8-10(14)15/h9-10H,5-8H2,1-4H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide has a molecular weight of 269.76 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3,4,4-trimethylpentanamide is sourced from PubChem (CID 107491065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).