N-(1-chloro-2,2,2-trifluoroethyl)butanamide

C6H9ClF3NO — CID 122468683

IUPACN-(1-chloro-2,2,2-trifluoroethyl)butanamide
SMILESCCCC(=O)NC(Cl)C(F)(F)F
InChIInChI=1S/C6H9ClF3NO/c1-2-3-4(12)11-5(7)6(8,9)10/h5H,2-3H2,1H3,(H,11,12)
InChIKeyVELTTYFFIDRUGO-UHFFFAOYSA-N
MW203.59 g/mol
LogP2.03
Rot. Bonds3

About N-(1-chloro-2,2,2-trifluoroethyl)butanamide

N-(1-chloro-2,2,2-trifluoroethyl)butanamide (PubChem CID 122468683) has the molecular formula C6H9ClF3NO and a molecular weight of 203.59 g/mol. Its IUPAC name is N-(1-chloro-2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound NameN-(1-chloro-2,2,2-trifluoroethyl)butanamide
PubChem CID122468683
Molecular FormulaC6H9ClF3NO
Molecular Weight203.59 g/mol
Exact Mass203.03
IUPAC NameN-(1-chloro-2,2,2-trifluoroethyl)butanamide
SMILESCCCC(=O)NC(Cl)C(F)(F)F
InChIInChI=1S/C6H9ClF3NO/c1-2-3-4(12)11-5(7)6(8,9)10/h5H,2-3H2,1H3,(H,11,12)
InChIKeyVELTTYFFIDRUGO-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4,4,4-trifluorobutan-2-yl)butanamide
CID 104854905
ethane;N-propan-2-ylbutanamide
CID 169175258
N-(1,1,1-trifluoro-3-phenylpropan-2-yl)butanamide
CID 70114999
N-(6-methylheptan-2-yl)butanamide
CID 60644759
N-(1-sulfanylpropyl)butanamide
CID 154492775
N-(2-chloropropyl)butanamide
CID 57294659
N-hexan-2-ylbutanamide
CID 64592038
diethyl 2-(butanoylamino)propanedioate
CID 13130446
N-[(2R)-1-amino-1-oxopropan-2-yl]butanamide
CID 54110104
N-(5,5,5-trifluoropentyl)butanamide
CID 115491572
(2R)-2-(butanoylamino)pentanoic acid
CID 107562849
N-(1-cyanoethyl)butanamide
CID 61120062

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2,2,2-trifluoroethyl)butanamide?
The IUPAC name of N-(1-chloro-2,2,2-trifluoroethyl)butanamide (CID 122468683) is N-(1-chloro-2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for N-(1-chloro-2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for N-(1-chloro-2,2,2-trifluoroethyl)butanamide is CCCC(=O)NC(Cl)C(F)(F)F.
What is the InChIKey of N-(1-chloro-2,2,2-trifluoroethyl)butanamide?
The InChIKey is VELTTYFFIDRUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClF3NO/c1-2-3-4(12)11-5(7)6(8,9)10/h5H,2-3H2,1H3,(H,11,12).
What are the key properties of N-(1-chloro-2,2,2-trifluoroethyl)butanamide?
N-(1-chloro-2,2,2-trifluoroethyl)butanamide has a molecular weight of 203.59 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 122468683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).