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

C16H23F3NO+ — CID 2013212

IUPAC2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium
SMILESCC1(C)C[C@@](CC[NH3+])(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/p+1/t15-/m0/s1
InChIKeyCFLWWOUJHSGOBX-HNNXBMFYSA-O
MW302.36 g/mol
LogP3.16
Rot. Bonds3

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

2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium (PubChem CID 2013212) has the molecular formula C16H23F3NO+ and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium.

Molecular Properties

Compound Name2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium
PubChem CID2013212
Molecular FormulaC16H23F3NO+
Molecular Weight302.36 g/mol
Exact Mass302.17
IUPAC Name2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium
SMILESCC1(C)C[C@@](CC[NH3+])(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/p+1/t15-/m0/s1
InChIKeyCFLWWOUJHSGOBX-HNNXBMFYSA-O
XLogP3.16
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethanamine
CID 41076145
3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
CID 53387394
3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid
CID 53388189
N-methyl-4-[2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]butan-1-amine
CID 59083728
4-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 63156452
ethyl 3-[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]propanoate
CID 66685195
2-[3-(trifluoromethyl)phenyl]oxetane-2-carboxylic acid
CID 117258800
N-[[3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]ethanamine
CID 64998074
N,N-dimethyl-1-[1-[3-(trifluoromethyl)phenyl]cyclohexyl]methanamine
CID 53318453
2-[(4S)-4-(4-fluorophenyl)-2,2-dimethyloxan-4-yl]ethanamine
CID 753864
[3-[3-(trifluoromethyl)phenyl]oxan-3-yl]methanamine
CID 83825736
1-pyridin-4-yl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]methanamine
CID 75405292

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium?
The IUPAC name of 2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium (CID 2013212) is 2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium.
What is the SMILES notation for 2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium?
The canonical SMILES for 2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium is CC1(C)C[C@@](CC[NH3+])(c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium?
The InChIKey is CFLWWOUJHSGOBX-HNNXBMFYSA-O. 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/p+1/t15-/m0/s1.
What are the key properties of 2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium?
2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium has a molecular weight of 302.36 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]oxan-4-yl]ethylazanium is sourced from PubChem (CID 2013212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).