5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane

C22H27FN2O — CID 162685619

IUPAC5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane
SMILESC=C(C)c1ccc(-c2cc(N)c(C#N)c3c2OCC3)c(F)c1.CC.CC
InChIInChI=1S/C18H15FN2O.2C2H6/c1-10(2)11-3-4-12(16(19)7-11)14-8-17(21)15(9-20)13-5-6-22-18(13)14;2*1-2/h3-4,7-8H,1,5-6,21H2,2H3;2*1-2H3
InChIKeyAEFMECCZDWRKIF-UHFFFAOYSA-N
MW354.47 g/mol
LogP5.97
Rot. Bonds2

About 5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane

5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane (PubChem CID 162685619) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is 5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane.

Molecular Properties

Compound Name5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane
PubChem CID162685619
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane
SMILESC=C(C)c1ccc(-c2cc(N)c(C#N)c3c2OCC3)c(F)c1.CC.CC
InChIInChI=1S/C18H15FN2O.2C2H6/c1-10(2)11-3-4-12(16(19)7-11)14-8-17(21)15(9-20)13-5-6-22-18(13)14;2*1-2/h3-4,7-8H,1,5-6,21H2,2H3;2*1-2H3
InChIKeyAEFMECCZDWRKIF-UHFFFAOYSA-N
XLogP5.97
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 162685701
5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 162685580
2,6-difluoro-4-prop-1-en-2-ylbenzonitrile
CID 148649310
CID 168942486
CID 168942486
5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile
CID 162685602
N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid
CID 156741221
2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 162685512
5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 162685715
ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine
CID 162685501
2-(2-fluoro-4-prop-1-en-2-ylphenyl)-3-methylpyridine
CID 143030309
2-[[[4-cyano-7-[4-[tetrafluoro(methyl)-λ6-sulfanyl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxyprop-2-enamide
CID 170281081
2-[[[4-cyano-7-[4-(1,1-difluoroethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]-N-hydroxy-N-methylprop-2-enamide
CID 170281090

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane?
The IUPAC name of 5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane (CID 162685619) is 5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane.
What is the SMILES notation for 5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane?
The canonical SMILES for 5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane is C=C(C)c1ccc(-c2cc(N)c(C#N)c3c2OCC3)c(F)c1.CC.CC.
What is the InChIKey of 5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane?
The InChIKey is AEFMECCZDWRKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O.2C2H6/c1-10(2)11-3-4-12(16(19)7-11)14-8-17(21)15(9-20)13-5-6-22-18(13)14;2*1-2/h3-4,7-8H,1,5-6,21H2,2H3;2*1-2H3.
What are the key properties of 5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane?
5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane has a molecular weight of 354.47 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane is sourced from PubChem (CID 162685619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).