N-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide

C9H10F9NO — CID 4236019

IUPACN-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
SMILESCCCCNC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F9NO/c1-2-3-4-19-5(20)6(7(10,11)12,8(13,14)15)9(16,17)18/h2-4H2,1H3,(H,19,20)
InChIKeyHJPBZSGWGKVYAW-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.58
Rot. Bonds4

About N-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide

N-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide (PubChem CID 4236019) has the molecular formula C9H10F9NO and a molecular weight of 319.17 g/mol. Its IUPAC name is N-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
PubChem CID4236019
Molecular FormulaC9H10F9NO
Molecular Weight319.17 g/mol
Exact Mass319.06
IUPAC NameN-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
SMILESCCCCNC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F9NO/c1-2-3-4-19-5(20)6(7(10,11)12,8(13,14)15)9(16,17)18/h2-4H2,1H3,(H,19,20)
InChIKeyHJPBZSGWGKVYAW-UHFFFAOYSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide?
The IUPAC name of N-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide (CID 4236019) is N-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide.
What is the SMILES notation for N-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide?
The canonical SMILES for N-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide is CCCCNC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide?
The InChIKey is HJPBZSGWGKVYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F9NO/c1-2-3-4-19-5(20)6(7(10,11)12,8(13,14)15)9(16,17)18/h2-4H2,1H3,(H,19,20).
What are the key properties of N-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide?
N-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide has a molecular weight of 319.17 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide is sourced from PubChem (CID 4236019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).