5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide

C12H21ClF3NO — CID 54875538

IUPAC5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCCC(CC)N(CC(F)(F)F)C(=O)CCCCCl
InChIInChI=1S/C12H21ClF3NO/c1-3-10(4-2)17(9-12(14,15)16)11(18)7-5-6-8-13/h10H,3-9H2,1-2H3
InChIKeyLLXRGHIEXNWNNM-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.97
Rot. Bonds8

About 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide

5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide (PubChem CID 54875538) has the molecular formula C12H21ClF3NO and a molecular weight of 287.75 g/mol. Its IUPAC name is 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide.

Molecular Properties

Compound Name5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide
PubChem CID54875538
Molecular FormulaC12H21ClF3NO
Molecular Weight287.75 g/mol
Exact Mass287.13
IUPAC Name5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCCC(CC)N(CC(F)(F)F)C(=O)CCCCCl
InChIInChI=1S/C12H21ClF3NO/c1-3-10(4-2)17(9-12(14,15)16)11(18)7-5-6-8-13/h10H,3-9H2,1-2H3
InChIKeyLLXRGHIEXNWNNM-UHFFFAOYSA-N
XLogP3.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide?
The IUPAC name of 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide (CID 54875538) is 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide.
What is the SMILES notation for 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide?
The canonical SMILES for 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide is CCC(CC)N(CC(F)(F)F)C(=O)CCCCCl.
What is the InChIKey of 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide?
The InChIKey is LLXRGHIEXNWNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClF3NO/c1-3-10(4-2)17(9-12(14,15)16)11(18)7-5-6-8-13/h10H,3-9H2,1-2H3.
What are the key properties of 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide?
5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide has a molecular weight of 287.75 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-pentan-3-yl-N-(2,2,2-trifluoroethyl)pentanamide is sourced from PubChem (CID 54875538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).