4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine

C9H16F3NO — CID 115712368

IUPAC4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine
SMILESCC(CC(F)(F)F)NCC1CCOC1
InChIInChI=1S/C9H16F3NO/c1-7(4-9(10,11)12)13-5-8-2-3-14-6-8/h7-8,13H,2-6H2,1H3
InChIKeyWECSMROBTZBKPV-UHFFFAOYSA-N
MW211.23 g/mol
LogP1.95
Rot. Bonds4

About 4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine

4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine (PubChem CID 115712368) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine
PubChem CID115712368
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine
SMILESCC(CC(F)(F)F)NCC1CCOC1
InChIInChI=1S/C9H16F3NO/c1-7(4-9(10,11)12)13-5-8-2-3-14-6-8/h7-8,13H,2-6H2,1H3
InChIKeyWECSMROBTZBKPV-UHFFFAOYSA-N
XLogP1.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine (CID 115712368) is 4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine is CC(CC(F)(F)F)NCC1CCOC1.
What is the InChIKey of 4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine?
The InChIKey is WECSMROBTZBKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-7(4-9(10,11)12)13-5-8-2-3-14-6-8/h7-8,13H,2-6H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine?
4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine has a molecular weight of 211.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(oxolan-3-ylmethyl)butan-2-amine is sourced from PubChem (CID 115712368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).