2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine

C14H17F2NO2 — CID 169149409

IUPAC2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine
SMILESC#CCC(F)(F)c1cc(OC)c(CCN)cc1OC
InChIInChI=1S/C14H17F2NO2/c1-4-6-14(15,16)11-9-12(18-2)10(5-7-17)8-13(11)19-3/h1,8-9H,5-7,17H2,2-3H3
InChIKeyBEHRSHAOUZHICQ-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.32
Rot. Bonds6

About 2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine

2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine (PubChem CID 169149409) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine
PubChem CID169149409
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine
SMILESC#CCC(F)(F)c1cc(OC)c(CCN)cc1OC
InChIInChI=1S/C14H17F2NO2/c1-4-6-14(15,16)11-9-12(18-2)10(5-7-17)8-13(11)19-3/h1,8-9H,5-7,17H2,2-3H3
InChIKeyBEHRSHAOUZHICQ-UHFFFAOYSA-N
XLogP2.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2,5-dimethoxyphenyl]ethanamine
CID 169149363
2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
2-[2,5-bis(trideuteriomethoxy)-4-(trifluoromethyl)phenyl]ethanamine
CID 169149369
2-[4-(1,1-difluoropent-4-ynylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 169149410
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-(4-ethynyl-2,5-dimethoxyphenyl)ethanamine;hydrochloride
CID 76967015
2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine
CID 169149320
2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylselanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534553
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
2-(5-fluoro-2-methoxy-4-methylphenyl)ethanamine
CID 55254656
2-(2,5-dimethoxy-4-prop-1-ynylphenyl)ethanamine
CID 171652322
2-[4-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfinyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534504

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine?
The IUPAC name of 2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine (CID 169149409) is 2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine?
The canonical SMILES for 2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine is C#CCC(F)(F)c1cc(OC)c(CCN)cc1OC.
What is the InChIKey of 2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine?
The InChIKey is BEHRSHAOUZHICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-4-6-14(15,16)11-9-12(18-2)10(5-7-17)8-13(11)19-3/h1,8-9H,5-7,17H2,2-3H3.
What are the key properties of 2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine?
2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine has a molecular weight of 269.29 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluorobut-3-ynyl)-2,5-dimethoxyphenyl]ethanamine is sourced from PubChem (CID 169149409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).