1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine

C9H16F3NO — CID 62600503

IUPAC1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESNC(CCCOCC(F)(F)F)C1CC1
InChIInChI=1S/C9H16F3NO/c10-9(11,12)6-14-5-1-2-8(13)7-3-4-7/h7-8H,1-6,13H2
InChIKeyKLPXAHXXBFZYDH-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.08
Rot. Bonds6

About 1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine

1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine (PubChem CID 62600503) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine.

Molecular Properties

Compound Name1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
PubChem CID62600503
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine
SMILESNC(CCCOCC(F)(F)F)C1CC1
InChIInChI=1S/C9H16F3NO/c10-9(11,12)6-14-5-1-2-8(13)7-3-4-7/h7-8H,1-6,13H2
InChIKeyKLPXAHXXBFZYDH-UHFFFAOYSA-N
XLogP2.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine 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 1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The IUPAC name of 1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine (CID 62600503) is 1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine.
What is the SMILES notation for 1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The canonical SMILES for 1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine is NC(CCCOCC(F)(F)F)C1CC1.
What is the InChIKey of 1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
The InChIKey is KLPXAHXXBFZYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c10-9(11,12)6-14-5-1-2-8(13)7-3-4-7/h7-8H,1-6,13H2.
What are the key properties of 1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine?
1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine has a molecular weight of 211.23 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-(2,2,2-trifluoroethoxy)butan-1-amine is sourced from PubChem (CID 62600503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).