N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylbutanamide

C9H16ClF2NO — CID 107491273

IUPACN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylbutanamide
SMILESCCC(C)C(=O)N(CCCl)CC(F)F
InChIInChI=1S/C9H16ClF2NO/c1-3-7(2)9(14)13(5-4-10)6-8(11)12/h7-8H,3-6H2,1-2H3
InChIKeyTZTHTJBLSCQFDK-UHFFFAOYSA-N
MW227.68 g/mol
LogP2.37
Rot. Bonds6

About N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylbutanamide

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylbutanamide (PubChem CID 107491273) has the molecular formula C9H16ClF2NO and a molecular weight of 227.68 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylbutanamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylbutanamide
PubChem CID107491273
Molecular FormulaC9H16ClF2NO
Molecular Weight227.68 g/mol
Exact Mass227.09
IUPAC NameN-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylbutanamide
SMILESCCC(C)C(=O)N(CCCl)CC(F)F
InChIInChI=1S/C9H16ClF2NO/c1-3-7(2)9(14)13(5-4-10)6-8(11)12/h7-8H,3-6H2,1-2H3
InChIKeyTZTHTJBLSCQFDK-UHFFFAOYSA-N
XLogP2.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.68
LogP ≤ 52.37
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)-2-methylbutanamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylbutanamide (CID 107491273) is N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylbutanamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylbutanamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylbutanamide is CCC(C)C(=O)N(CCCl)CC(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylbutanamide?
The InChIKey is TZTHTJBLSCQFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClF2NO/c1-3-7(2)9(14)13(5-4-10)6-8(11)12/h7-8H,3-6H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylbutanamide?
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylbutanamide has a molecular weight of 227.68 g/mol, XLogP of 2.37, 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)-2-methylbutanamide is sourced from PubChem (CID 107491273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).