N-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide

C9H16ClF2NO2 — CID 103212323

IUPACN-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide
SMILESCCC(CCl)NC(=O)CCOCC(F)F
InChIInChI=1S/C9H16ClF2NO2/c1-2-7(5-10)13-9(14)3-4-15-6-8(11)12/h7-8H,2-6H2,1H3,(H,13,14)
InChIKeyDOHBHFVOJOTPAZ-UHFFFAOYSA-N
MW243.68 g/mol
LogP1.79
Rot. Bonds8

About N-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide

N-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103212323) has the molecular formula C9H16ClF2NO2 and a molecular weight of 243.68 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide
PubChem CID103212323
Molecular FormulaC9H16ClF2NO2
Molecular Weight243.68 g/mol
Exact Mass243.08
IUPAC NameN-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide
SMILESCCC(CCl)NC(=O)CCOCC(F)F
InChIInChI=1S/C9H16ClF2NO2/c1-2-7(5-10)13-9(14)3-4-15-6-8(11)12/h7-8H,2-6H2,1H3,(H,13,14)
InChIKeyDOHBHFVOJOTPAZ-UHFFFAOYSA-N
XLogP1.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.68
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide (CID 103212323) is N-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide is CCC(CCl)NC(=O)CCOCC(F)F.
What is the InChIKey of N-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is DOHBHFVOJOTPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClF2NO2/c1-2-7(5-10)13-9(14)3-4-15-6-8(11)12/h7-8H,2-6H2,1H3,(H,13,14).
What are the key properties of N-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
N-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 243.68 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103212323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).