2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile

C16H14F2N2O — CID 107804357

IUPAC2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile
SMILESCc1cccc(NCC(O)c2c(F)cccc2F)c1C#N
InChIInChI=1S/C16H14F2N2O/c1-10-4-2-7-14(11(10)8-19)20-9-15(21)16-12(17)5-3-6-13(16)18/h2-7,15,20-21H,9H2,1H3
InChIKeyBKNKMQJVGIVUSP-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.29
Rot. Bonds4

About 2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile

2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile (PubChem CID 107804357) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile
PubChem CID107804357
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile
SMILESCc1cccc(NCC(O)c2c(F)cccc2F)c1C#N
InChIInChI=1S/C16H14F2N2O/c1-10-4-2-7-14(11(10)8-19)20-9-15(21)16-12(17)5-3-6-13(16)18/h2-7,15,20-21H,9H2,1H3
InChIKeyBKNKMQJVGIVUSP-UHFFFAOYSA-N
XLogP3.29
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-difluoroanilino)-1-(2,6-difluorophenyl)ethanol
CID 61074855
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 107807773
2-[(4-fluoro-3-methylphenyl)methylamino]-6-methylbenzonitrile
CID 107803347
2-(2-chloro-4-methylanilino)-1-(2,6-difluorophenyl)ethanol
CID 60899627
1-(2,6-difluorophenyl)-2-(4-fluoro-2-iodoanilino)ethanol
CID 79769099
2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile
CID 107802943
2-(2,6-dibromo-4-methylanilino)-1-(2,6-difluorophenyl)ethanol
CID 63489722
2-(2,6-dibromoanilino)-1-(2,6-difluorophenyl)ethanol
CID 107598972
2-(2,2-diethoxyethylamino)-6-fluorobenzonitrile
CID 81093722
2-fluoro-6-(2-phenylpropylamino)benzonitrile
CID 43399520
methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate
CID 107799403

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile?
The IUPAC name of 2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile (CID 107804357) is 2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile?
The canonical SMILES for 2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile is Cc1cccc(NCC(O)c2c(F)cccc2F)c1C#N.
What is the InChIKey of 2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile?
The InChIKey is BKNKMQJVGIVUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O/c1-10-4-2-7-14(11(10)8-19)20-9-15(21)16-12(17)5-3-6-13(16)18/h2-7,15,20-21H,9H2,1H3.
What are the key properties of 2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile?
2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile has a molecular weight of 288.30 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]-6-methylbenzonitrile is sourced from PubChem (CID 107804357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).