N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide

C9H15ClF3NO2 — CID 103212622

IUPACN-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(CCCl)NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H15ClF3NO2/c1-7(2-4-10)14-8(15)3-5-16-6-9(11,12)13/h7H,2-6H2,1H3,(H,14,15)
InChIKeyGMCSMRHWZATIRP-UHFFFAOYSA-N
MW261.67 g/mol
LogP2.09
Rot. Bonds7

About N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide

N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103212622) has the molecular formula C9H15ClF3NO2 and a molecular weight of 261.67 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103212622
Molecular FormulaC9H15ClF3NO2
Molecular Weight261.67 g/mol
Exact Mass261.07
IUPAC NameN-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCC(CCCl)NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H15ClF3NO2/c1-7(2-4-10)14-8(15)3-5-16-6-9(11,12)13/h7H,2-6H2,1H3,(H,14,15)
InChIKeyGMCSMRHWZATIRP-UHFFFAOYSA-N
XLogP2.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 52.09
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-(4-hydroxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 81047660
N-(1-chloro-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212423
N-(1-amino-4-methylpentan-3-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 106356889
N-[2-(methylamino)propyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103512606
N-[(2R)-1-hydroxybutan-2-yl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103919727
N-(1-aminopentan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103209514
N-(4-amino-1-methoxybutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 114150665
N-(2-methylpropoxy)-3-(2,2,2-trifluoroethoxy)propanamide
CID 115410172
(2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
CID 61152760
N-(2-chloro-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 107157536
(2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid
CID 61144339
N-[1-[4-(aminomethyl)phenyl]ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205402

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide (CID 103212622) is N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide is CC(CCCl)NC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is GMCSMRHWZATIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO2/c1-7(2-4-10)14-8(15)3-5-16-6-9(11,12)13/h7H,2-6H2,1H3,(H,14,15).
What are the key properties of N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide?
N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 261.67 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103212622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).