2-chloro-N-(2,2,2-trifluoroethyl)butanamide

C6H9ClF3NO — CID 90734304

IUPAC2-chloro-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(Cl)C(=O)NCC(F)(F)F
InChIInChI=1S/C6H9ClF3NO/c1-2-4(7)5(12)11-3-6(8,9)10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyNYOFVEVNDNMDRN-UHFFFAOYSA-N
MW203.59 g/mol
LogP1.68
Rot. Bonds3

About 2-chloro-N-(2,2,2-trifluoroethyl)butanamide

2-chloro-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 90734304) has the molecular formula C6H9ClF3NO and a molecular weight of 203.59 g/mol. Its IUPAC name is 2-chloro-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-chloro-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID90734304
Molecular FormulaC6H9ClF3NO
Molecular Weight203.59 g/mol
Exact Mass203.03
IUPAC Name2-chloro-N-(2,2,2-trifluoroethyl)butanamide
SMILESCCC(Cl)C(=O)NCC(F)(F)F
InChIInChI=1S/C6H9ClF3NO/c1-2-4(7)5(12)11-3-6(8,9)10/h4H,2-3H2,1H3,(H,11,12)
InChIKeyNYOFVEVNDNMDRN-UHFFFAOYSA-N
XLogP1.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.59
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride
CID 90216700
2-amino-N-(2,2,2-trifluoroethyl)butanamide;hydrochloride
CID 122359947
2-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 89141345
2-amino-N-(2,2,2-trifluoroethyl)propanamide
CID 24690825
2-(3-ethylpentan-2-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 113233685
2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 140847076
2-[(3-ethyl-2-hydroxypentyl)amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 106285348
N-(2,2,2-trifluoroethyl)acetamide
CID 23168969
(2S,3S)-3-amino-2-hydroxy-N-(2,2,2-trifluoroethyl)hexanamide
CID 86762421
(E)-2-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide
CID 126747436
2,2-difluoro-N-(3-hydroxy-2,2-dimethylpropyl)acetamide
CID 103513975
3-methoxy-2-(methylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 144653484

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-chloro-N-(2,2,2-trifluoroethyl)butanamide (CID 90734304) is 2-chloro-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-chloro-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-chloro-N-(2,2,2-trifluoroethyl)butanamide is CCC(Cl)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-chloro-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is NYOFVEVNDNMDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClF3NO/c1-2-4(7)5(12)11-3-6(8,9)10/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-chloro-N-(2,2,2-trifluoroethyl)butanamide?
2-chloro-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 203.59 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 90734304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).