N-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide

C9H13ClF3NO2 — CID 104701561

IUPACN-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide
SMILESCCC(CC)(NC(=O)C(F)(F)F)C(=O)CCl
InChIInChI=1S/C9H13ClF3NO2/c1-3-8(4-2,6(15)5-10)14-7(16)9(11,12)13/h3-5H2,1-2H3,(H,14,16)
InChIKeyVDSMMUZPOBGFEV-UHFFFAOYSA-N
MW259.65 g/mol
LogP2.03
Rot. Bonds5

About N-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide

N-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide (PubChem CID 104701561) has the molecular formula C9H13ClF3NO2 and a molecular weight of 259.65 g/mol. Its IUPAC name is N-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide
PubChem CID104701561
Molecular FormulaC9H13ClF3NO2
Molecular Weight259.65 g/mol
Exact Mass259.06
IUPAC NameN-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide
SMILESCCC(CC)(NC(=O)C(F)(F)F)C(=O)CCl
InChIInChI=1S/C9H13ClF3NO2/c1-3-8(4-2,6(15)5-10)14-7(16)9(11,12)13/h3-5H2,1-2H3,(H,14,16)
InChIKeyVDSMMUZPOBGFEV-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.65
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl N-(1-chloro-3-ethyl-2-oxopentan-3-yl)carbamate
CID 104701566
N-[3-(aminomethyl)pentan-3-yl]-2,2,2-trifluoroacetamide
CID 63889752
3-fluoro-2-(fluoromethyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 167738894
N-ethyl-2,2,2-trifluoroacetamide
CID 581108
2,2,2-trifluoro-N-[(Z)-2-methylhex-3-en-2-yl]acetamide
CID 163696706
N-(1-amino-2-methylpropan-2-yl)-2,2,2-trifluoroacetamide
CID 63193771
1-chloro-3-methyl-3-(methylamino)butan-2-one
CID 159365192
1-chloro-3,3-difluoropentane-2,4-dione
CID 172791257
ethyl N-(4-chloro-2-methyl-3-oxobutan-2-yl)carbamate
CID 104701003
2,2-difluorobutanoyl chloride
CID 105428401
2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid chloride
CID 86602100
2,2,2-trifluoro-N-(7-methylheptadecan-7-yl)acetamide
CID 91752756

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide (CID 104701561) is N-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide is CCC(CC)(NC(=O)C(F)(F)F)C(=O)CCl.
What is the InChIKey of N-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide?
The InChIKey is VDSMMUZPOBGFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3NO2/c1-3-8(4-2,6(15)5-10)14-7(16)9(11,12)13/h3-5H2,1-2H3,(H,14,16).
What are the key properties of N-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide?
N-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide has a molecular weight of 259.65 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-ethyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 104701561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).