N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide

C9H15F3INO2 — CID 106846214

IUPACN-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCCCCI
InChIInChI=1S/C9H15F3INO2/c10-9(11,12)7-16-6-3-8(15)14-5-2-1-4-13/h1-7H2,(H,14,15)
InChIKeyRTPVFLNJKYSNIQ-UHFFFAOYSA-N
MW353.12 g/mol
LogP2.29
Rot. Bonds8

About N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 106846214) has the molecular formula C9H15F3INO2 and a molecular weight of 353.12 g/mol. Its IUPAC name is N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID106846214
Molecular FormulaC9H15F3INO2
Molecular Weight353.12 g/mol
Exact Mass353.01
IUPAC NameN-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESO=C(CCOCC(F)(F)F)NCCCCI
InChIInChI=1S/C9H15F3INO2/c10-9(11,12)7-16-6-3-8(15)14-5-2-1-4-13/h1-7H2,(H,14,15)
InChIKeyRTPVFLNJKYSNIQ-UHFFFAOYSA-N
XLogP2.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.12
LogP ≤ 52.29
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromopropyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208692
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 43354992
N-(5-amino-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 106152917
4,4,4-trifluoro-N-(3-iodopropyl)butanamide
CID 114504286
N-[2-(2-methoxyethylamino)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 113344912
2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 107832677
3-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
CID 63828602
4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid
CID 65284068
N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208314
N-butyl-3-[2-[[3-(butylamino)-3-oxopropoxy]methyl]-2-(ethenylamino)-3-[3-(3-iodopropylamino)-3-oxopropoxy]propoxy]propanamide
CID 178050058
N-(5-hydroxy-2,2-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103899562
N-[2-(methylamino)propyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103512606

Frequently Asked Questions

What is the IUPAC name of N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 106846214) is N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide is O=C(CCOCC(F)(F)F)NCCCCI.
What is the InChIKey of N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is RTPVFLNJKYSNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3INO2/c10-9(11,12)7-16-6-3-8(15)14-5-2-1-4-13/h1-7H2,(H,14,15).
What are the key properties of N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 353.12 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 106846214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).