N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide

C11H19ClF3NO2 — CID 107157536

IUPACN-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(C)CC(Cl)CNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H19ClF3NO2/c1-8(2)5-9(12)6-16-10(17)3-4-18-7-11(13,14)15/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyRHVHAIBBGGMACR-UHFFFAOYSA-N
MW289.73 g/mol
LogP2.73
Rot. Bonds8

About N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 107157536) has the molecular formula C11H19ClF3NO2 and a molecular weight of 289.73 g/mol. Its IUPAC name is N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID107157536
Molecular FormulaC11H19ClF3NO2
Molecular Weight289.73 g/mol
Exact Mass289.11
IUPAC NameN-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(C)CC(Cl)CNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H19ClF3NO2/c1-8(2)5-9(12)6-16-10(17)3-4-18-7-11(13,14)15/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyRHVHAIBBGGMACR-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 52.73
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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Related Compounds

N-(2-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103770915
N-[2-(methylamino)propyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103512606
3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid
CID 65215233
N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 107156756
2-hydroxy-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanamide
CID 107362626
N-(2-bromopentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212739
N-(2-methylpropoxy)-3-(2,2,2-trifluoroethoxy)propanamide
CID 115410172
N-(2-chloro-4-methylpentyl)-3-phenoxypropanamide
CID 107157346
N-(2-chloro-4-methylpentyl)-3-methylbutanamide
CID 107157282
N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212622
N-(1-chloro-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212423
N-(4-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 81047660

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 107157536) is N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide is CC(C)CC(Cl)CNC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is RHVHAIBBGGMACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClF3NO2/c1-8(2)5-9(12)6-16-10(17)3-4-18-7-11(13,14)15/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 289.73 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 107157536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).