3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile

C16H14F2N2O — CID 62104481

IUPAC3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N2O/c1-10-2-3-11(8-19)6-15(10)20-9-16(21)12-4-5-13(17)14(18)7-12/h2-7,16,20-21H,9H2,1H3
InChIKeyLFRBFUJHGUQMIO-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.29
Rot. Bonds4

About 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile

3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile (PubChem CID 62104481) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
PubChem CID62104481
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14F2N2O/c1-10-2-3-11(8-19)6-15(10)20-9-16(21)12-4-5-13(17)14(18)7-12/h2-7,16,20-21H,9H2,1H3
InChIKeyLFRBFUJHGUQMIO-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

4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 60759325
3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile
CID 62104480
3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
CID 62103746
3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile
CID 115872017
3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile
CID 78916072
1-(4-fluoro-3-methylphenyl)-2-(2-methylanilino)ethanol
CID 82121205
2-(3-bromo-4-methylanilino)-1-(3,4-difluorophenyl)ethanol
CID 63334175
1-(3,4-difluorophenyl)-2-(4-methylanilino)ethanol
CID 60900534
2-(3-bromo-2-methylanilino)-1-(3,4-difluorophenyl)ethanol
CID 107633844
2-amino-3-(5-cyano-2-methylanilino)propanoic acid
CID 103248485
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
1-(3,4-dimethylphenyl)-2-(2-fluoroanilino)ethanol
CID 82121199

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile?
The IUPAC name of 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile (CID 62104481) is 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1NCC(O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile?
The InChIKey is LFRBFUJHGUQMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O/c1-10-2-3-11(8-19)6-15(10)20-9-16(21)12-4-5-13(17)14(18)7-12/h2-7,16,20-21H,9H2,1H3.
What are the key properties of 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile?
3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-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 3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile is sourced from PubChem (CID 62104481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).