2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine

C14H17F6NO2 — CID 169149363

IUPAC2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(C(C)(C(F)(F)F)C(F)(F)F)c(OC)cc1CCN
InChIInChI=1S/C14H17F6NO2/c1-12(13(15,16)17,14(18,19)20)9-7-10(22-2)8(4-5-21)6-11(9)23-3/h6-7H,4-5,21H2,1-3H3
InChIKeyJSNTWOBBOLNWPZ-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.59
Rot. Bonds5

About 2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine

2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine (PubChem CID 169149363) has the molecular formula C14H17F6NO2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine
PubChem CID169149363
Molecular FormulaC14H17F6NO2
Molecular Weight345.28 g/mol
Exact Mass345.12
IUPAC Name2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(C(C)(C(F)(F)F)C(F)(F)F)c(OC)cc1CCN
InChIInChI=1S/C14H17F6NO2/c1-12(13(15,16)17,14(18,19)20)9-7-10(22-2)8(4-5-21)6-11(9)23-3/h6-7H,4-5,21H2,1-3H3
InChIKeyJSNTWOBBOLNWPZ-UHFFFAOYSA-N
XLogP3.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine
CID 169149409
2-[2,5-bis(trideuteriomethoxy)-4-(trifluoromethyl)phenyl]ethanamine
CID 169149369
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-[2,5-dimethoxy-4-(1,1,3-trifluoropropylsulfonyl)phenyl]ethanamine
CID 171534516
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
4-(2-aminoethyl)-N,N-bis(2-fluoroethyl)-2,5-dimethoxyaniline
CID 171534600
2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534553
2-(5-fluoro-2-methoxy-4-methylphenyl)ethanamine
CID 55254656
O-[[4-(2-fluoropropan-2-yl)-2,5-dimethoxyphenyl]methyl]hydroxylamine
CID 117359887
2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534504
2-(4-chloro-5-fluoro-2-methoxyphenyl)ethanamine
CID 83881713

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine?
The IUPAC name of 2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine (CID 169149363) is 2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine?
The canonical SMILES for 2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine is COc1cc(C(C)(C(F)(F)F)C(F)(F)F)c(OC)cc1CCN.
What is the InChIKey of 2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine?
The InChIKey is JSNTWOBBOLNWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F6NO2/c1-12(13(15,16)17,14(18,19)20)9-7-10(22-2)8(4-5-21)6-11(9)23-3/h6-7H,4-5,21H2,1-3H3.
What are the key properties of 2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine?
2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine has a molecular weight of 345.28 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine is sourced from PubChem (CID 169149363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).