3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile

C23H20F2N2O — CID 18334213

IUPAC3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile
SMILESCOc1ccc(C(NC(C)c2ccc(F)c(F)c2)c2cccc(C#N)c2)cc1
InChIInChI=1S/C23H20F2N2O/c1-15(18-8-11-21(24)22(25)13-18)27-23(17-6-9-20(28-2)10-7-17)19-5-3-4-16(12-19)14-26/h3-13,15,23,27H,1-2H3
InChIKeyHLJNZSYAWZLLQU-UHFFFAOYSA-N
MW378.42 g/mol
LogP5.29
Rot. Bonds6

About 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile

3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile (PubChem CID 18334213) has the molecular formula C23H20F2N2O and a molecular weight of 378.42 g/mol. Its IUPAC name is 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile
PubChem CID18334213
Molecular FormulaC23H20F2N2O
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Name3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile
SMILESCOc1ccc(C(NC(C)c2ccc(F)c(F)c2)c2cccc(C#N)c2)cc1
InChIInChI=1S/C23H20F2N2O/c1-15(18-8-11-21(24)22(25)13-18)27-23(17-6-9-20(28-2)10-7-17)19-5-3-4-16(12-19)14-26/h3-13,15,23,27H,1-2H3
InChIKeyHLJNZSYAWZLLQU-UHFFFAOYSA-N
XLogP5.29
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.42
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 15549737
CID 15549737
CID 3016422
CID 3016422
CID 138756786
CID 138756786
CID 10158788
CID 10158788
CID 44578024
CID 44578024
CID 2846620
CID 2846620
CID 3915903
CID 3915903
CID 10003872
CID 10003872
CID 10341785
CID 10341785
CID 10408861
CID 10408861
CID 10453544
CID 10453544
CID 11545487
CID 11545487

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile?
The IUPAC name of 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile (CID 18334213) is 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile.
What is the SMILES notation for 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile?
The canonical SMILES for 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile is COc1ccc(C(NC(C)c2ccc(F)c(F)c2)c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile?
The InChIKey is HLJNZSYAWZLLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O/c1-15(18-8-11-21(24)22(25)13-18)27-23(17-6-9-20(28-2)10-7-17)19-5-3-4-16(12-19)14-26/h3-13,15,23,27H,1-2H3.
What are the key properties of 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile?
3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile has a molecular weight of 378.42 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-difluorophenyl)ethylamino]-(4-methoxyphenyl)methyl]benzonitrile is sourced from PubChem (CID 18334213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).