4,4,4-trifluoro-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine

C13H24F3NO — CID 43753331

IUPAC4,4,4-trifluoro-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine
SMILESCC1CC(OC(CCN)C(F)(F)F)CC(C)(C)C1
InChIInChI=1S/C13H24F3NO/c1-9-6-10(8-12(2,3)7-9)18-11(4-5-17)13(14,15)16/h9-11H,4-8,17H2,1-3H3
InChIKeyQGMXICPPLSWALY-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.50
Rot. Bonds4

About 4,4,4-trifluoro-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine

4,4,4-trifluoro-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine (PubChem CID 43753331) has the molecular formula C13H24F3NO and a molecular weight of 267.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine
PubChem CID43753331
Molecular FormulaC13H24F3NO
Molecular Weight267.33 g/mol
Exact Mass267.18
IUPAC Name4,4,4-trifluoro-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine
SMILESCC1CC(OC(CCN)C(F)(F)F)CC(C)(C)C1
InChIInChI=1S/C13H24F3NO/c1-9-6-10(8-12(2,3)7-9)18-11(4-5-17)13(14,15)16/h9-11H,4-8,17H2,1-3H3
InChIKeyQGMXICPPLSWALY-UHFFFAOYSA-N
XLogP3.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.50
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-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine (CID 43753331) is 4,4,4-trifluoro-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine is CC1CC(OC(CCN)C(F)(F)F)CC(C)(C)C1.
What is the InChIKey of 4,4,4-trifluoro-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine?
The InChIKey is QGMXICPPLSWALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO/c1-9-6-10(8-12(2,3)7-9)18-11(4-5-17)13(14,15)16/h9-11H,4-8,17H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine?
4,4,4-trifluoro-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine has a molecular weight of 267.33 g/mol, XLogP of 3.50, 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-3-(3,3,5-trimethylcyclohexyl)oxybutan-1-amine is sourced from PubChem (CID 43753331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).