N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide

C9H15ClF3NO — CID 60948526

IUPACN-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCCN(CC(F)(F)F)C(=O)CCCl
InChIInChI=1S/C9H15ClF3NO/c1-2-3-6-14(7-9(11,12)13)8(15)4-5-10/h2-7H2,1H3
InChIKeyPNEMTPCUAAQSMJ-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.81
Rot. Bonds6

About N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide

N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 60948526) has the molecular formula C9H15ClF3NO and a molecular weight of 245.67 g/mol. Its IUPAC name is N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID60948526
Molecular FormulaC9H15ClF3NO
Molecular Weight245.67 g/mol
Exact Mass245.08
IUPAC NameN-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCCN(CC(F)(F)F)C(=O)CCCl
InChIInChI=1S/C9H15ClF3NO/c1-2-3-6-14(7-9(11,12)13)8(15)4-5-10/h2-7H2,1H3
InChIKeyPNEMTPCUAAQSMJ-UHFFFAOYSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide (CID 60948526) is N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide is CCCCN(CC(F)(F)F)C(=O)CCCl.
What is the InChIKey of N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is PNEMTPCUAAQSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO/c1-2-3-6-14(7-9(11,12)13)8(15)4-5-10/h2-7H2,1H3.
What are the key properties of N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide?
N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 245.67 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 60948526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).