N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide

C8H13ClF3NO — CID 60809342

IUPACN-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCN(CC(F)(F)F)C(=O)CCl
InChIInChI=1S/C8H13ClF3NO/c1-2-3-4-13(7(14)5-9)6-8(10,11)12/h2-6H2,1H3
InChIKeyMLZQNZOPUAZBMF-UHFFFAOYSA-N
MW231.64 g/mol
LogP2.42
Rot. Bonds5

About N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide

N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 60809342) has the molecular formula C8H13ClF3NO and a molecular weight of 231.64 g/mol. Its IUPAC name is N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID60809342
Molecular FormulaC8H13ClF3NO
Molecular Weight231.64 g/mol
Exact Mass231.06
IUPAC NameN-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCN(CC(F)(F)F)C(=O)CCl
InChIInChI=1S/C8H13ClF3NO/c1-2-3-4-13(7(14)5-9)6-8(10,11)12/h2-6H2,1H3
InChIKeyMLZQNZOPUAZBMF-UHFFFAOYSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-chloro-N-(2,2,2-trifluoroethyl)butanamide
CID 63307840
N-butyl-3,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 78866720
N-butyl-2-propoxy-N-(2,2,2-trifluoroethyl)acetamide
CID 113227401
ethyl 4-[butyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 60778332
N-butyl-2-propan-2-yloxy-N-(2,2,2-trifluoroethyl)acetamide
CID 112687242
N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)butanamide
CID 107492053
2-chloro-N,N-di(nonyl)acetamide
CID 533173
N-butyl-2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78866721
4-amino-N-butyl-3-methoxy-N-(2,2,2-trifluoroethyl)butanamide
CID 103155146
N-butyl-2,2-dichloro-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 78868725
1-[2-[butyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60948403
N-butyl-2-[1-(methylamino)cyclohexyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 65242064

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide (CID 60809342) is N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide is CCCCN(CC(F)(F)F)C(=O)CCl.
What is the InChIKey of N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is MLZQNZOPUAZBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClF3NO/c1-2-3-4-13(7(14)5-9)6-8(10,11)12/h2-6H2,1H3.
What are the key properties of N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide?
N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 231.64 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 60809342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).