3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine

C12H22F3NO — CID 43753306

IUPAC3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine
SMILESCCC1CCCCC1OC(CCN)C(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-2-9-5-3-4-6-10(9)17-11(7-8-16)12(13,14)15/h9-11H,2-8,16H2,1H3
InChIKeyFTBWCLZUEUJQTQ-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.25
Rot. Bonds5

About 3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine

3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine (PubChem CID 43753306) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine
PubChem CID43753306
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine
SMILESCCC1CCCCC1OC(CCN)C(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-2-9-5-3-4-6-10(9)17-11(7-8-16)12(13,14)15/h9-11H,2-8,16H2,1H3
InChIKeyFTBWCLZUEUJQTQ-UHFFFAOYSA-N
XLogP3.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine (CID 43753306) is 3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine is CCC1CCCCC1OC(CCN)C(F)(F)F.
What is the InChIKey of 3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine?
The InChIKey is FTBWCLZUEUJQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-2-9-5-3-4-6-10(9)17-11(7-8-16)12(13,14)15/h9-11H,2-8,16H2,1H3.
What are the key properties of 3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine?
3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine has a molecular weight of 253.31 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylcyclohexyl)oxy-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 43753306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).