4-[bis(trifluoromethyl)amino]butanal

C6H7F6NO — CID 58019335

IUPAC4-[bis(trifluoromethyl)amino]butanal
SMILESO=CCCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F6NO/c7-5(8,9)13(6(10,11)12)3-1-2-4-14/h4H,1-3H2
InChIKeyPVNYXVVFAXPBGU-UHFFFAOYSA-N
MW223.12 g/mol
LogP2.31
Rot. Bonds4

About 4-[bis(trifluoromethyl)amino]butanal

4-[bis(trifluoromethyl)amino]butanal (PubChem CID 58019335) has the molecular formula C6H7F6NO and a molecular weight of 223.12 g/mol. Its IUPAC name is 4-[bis(trifluoromethyl)amino]butanal.

Molecular Properties

Compound Name4-[bis(trifluoromethyl)amino]butanal
PubChem CID58019335
Molecular FormulaC6H7F6NO
Molecular Weight223.12 g/mol
Exact Mass223.04
IUPAC Name4-[bis(trifluoromethyl)amino]butanal
SMILESO=CCCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H7F6NO/c7-5(8,9)13(6(10,11)12)3-1-2-4-14/h4H,1-3H2
InChIKeyPVNYXVVFAXPBGU-UHFFFAOYSA-N
XLogP2.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[bis(trifluoromethyl)amino]butanal 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 4-[bis(trifluoromethyl)amino]butanal?
The IUPAC name of 4-[bis(trifluoromethyl)amino]butanal (CID 58019335) is 4-[bis(trifluoromethyl)amino]butanal.
What is the SMILES notation for 4-[bis(trifluoromethyl)amino]butanal?
The canonical SMILES for 4-[bis(trifluoromethyl)amino]butanal is O=CCCCN(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[bis(trifluoromethyl)amino]butanal?
The InChIKey is PVNYXVVFAXPBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F6NO/c7-5(8,9)13(6(10,11)12)3-1-2-4-14/h4H,1-3H2.
What are the key properties of 4-[bis(trifluoromethyl)amino]butanal?
4-[bis(trifluoromethyl)amino]butanal has a molecular weight of 223.12 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(trifluoromethyl)amino]butanal is sourced from PubChem (CID 58019335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).