2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine

C16H22F3NO — CID 2772142

IUPAC2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine
SMILESCC1(C)CC(CCN)(c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C16H22F3NO/c1-14(2)11-15(6-8-20,7-9-21-14)12-4-3-5-13(10-12)16(17,18)19/h3-5,10H,6-9,11,20H2,1-2H3
InChIKeyCFLWWOUJHSGOBX-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.88
Rot. Bonds3

About 2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine

2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine (PubChem CID 2772142) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine.

Molecular Properties

Compound Name2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine
PubChem CID2772142
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine
SMILESCC1(C)CC(CCN)(c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C16H22F3NO/c1-14(2)11-15(6-8-20,7-9-21-14)12-4-3-5-13(10-12)16(17,18)19/h3-5,10H,6-9,11,20H2,1-2H3
InChIKeyCFLWWOUJHSGOBX-UHFFFAOYSA-N
XLogP3.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine?
The IUPAC name of 2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine (CID 2772142) is 2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine.
What is the SMILES notation for 2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine?
The canonical SMILES for 2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine is CC1(C)CC(CCN)(c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine?
The InChIKey is CFLWWOUJHSGOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-14(2)11-15(6-8-20,7-9-21-14)12-4-3-5-13(10-12)16(17,18)19/h3-5,10H,6-9,11,20H2,1-2H3.
What are the key properties of 2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine?
2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine has a molecular weight of 301.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine is sourced from PubChem (CID 2772142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).