5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile

C17H13F3N2O — CID 162685701

IUPAC5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
SMILESN#Cc1c(N)cc(-c2ccc(CC(F)(F)F)cc2)c2c1CCO2
InChIInChI=1S/C17H13F3N2O/c18-17(19,20)8-10-1-3-11(4-2-10)13-7-15(22)14(9-21)12-5-6-23-16(12)13/h1-4,7H,5-6,8,22H2
InChIKeyFHJIQYPQGMEOQA-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.85
Rot. Bonds2

About 5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile

5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile (PubChem CID 162685701) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is 5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile.

Molecular Properties

Compound Name5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
PubChem CID162685701
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
SMILESN#Cc1c(N)cc(-c2ccc(CC(F)(F)F)cc2)c2c1CCO2
InChIInChI=1S/C17H13F3N2O/c18-17(19,20)8-10-1-3-11(4-2-10)13-7-15(22)14(9-21)12-5-6-23-16(12)13/h1-4,7H,5-6,8,22H2
InChIKeyFHJIQYPQGMEOQA-UHFFFAOYSA-N
XLogP3.85
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.85
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-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 162685580
5-amino-7-(2-fluoro-4-prop-1-en-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile;ethane
CID 162685619
5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile
CID 162685602
5-(azidomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 168825719
2-[[[4-cyano-7-[4-[(2R)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 170281055
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
2-[[[4-cyano-7-[4-[(2S)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
CID 170281061
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
5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 162685715
4-(2,2,2-trifluoroethyl)aniline
CID 14836858
ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine
CID 162685501
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile?
The IUPAC name of 5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile (CID 162685701) is 5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile.
What is the SMILES notation for 5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile?
The canonical SMILES for 5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile is N#Cc1c(N)cc(-c2ccc(CC(F)(F)F)cc2)c2c1CCO2.
What is the InChIKey of 5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile?
The InChIKey is FHJIQYPQGMEOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O/c18-17(19,20)8-10-1-3-11(4-2-10)13-7-15(22)14(9-21)12-5-6-23-16(12)13/h1-4,7H,5-6,8,22H2.
What are the key properties of 5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile?
5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile has a molecular weight of 318.30 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile is sourced from PubChem (CID 162685701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).