2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile

C16H14ClFN2O — CID 83060054

IUPAC2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1cc(C(C)Nc2ccc(Cl)c(C#N)c2)ccc1F
InChIInChI=1S/C16H14ClFN2O/c1-10(11-3-6-15(18)16(8-11)21-2)20-13-4-5-14(17)12(7-13)9-19/h3-8,10,20H,1-2H3
InChIKeyJRZSBPZQDMUSMR-UHFFFAOYSA-N
MW304.75 g/mol
LogP4.53
Rot. Bonds4

About 2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile

2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile (PubChem CID 83060054) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile
PubChem CID83060054
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1cc(C(C)Nc2ccc(Cl)c(C#N)c2)ccc1F
InChIInChI=1S/C16H14ClFN2O/c1-10(11-3-6-15(18)16(8-11)21-2)20-13-4-5-14(17)12(7-13)9-19/h3-8,10,20H,1-2H3
InChIKeyJRZSBPZQDMUSMR-UHFFFAOYSA-N
XLogP4.53
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114837677
2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile
CID 43686946
5-[1-(4-chlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318191
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114838632
N-[1-(3-chlorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114838027
2-chloro-5-[1-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 43686857
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline
CID 43108298
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
CID 43100313
4-[1-(3,4-dichlorophenyl)ethylamino]benzene-1,2-dicarbonitrile
CID 107788207
3,4,5-trifluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83058996
2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile
CID 43781788
2-chloro-5-[1-(2,4-difluorophenyl)ethylamino]benzonitrile
CID 43686866

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile (CID 83060054) is 2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile is COc1cc(C(C)Nc2ccc(Cl)c(C#N)c2)ccc1F.
What is the InChIKey of 2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile?
The InChIKey is JRZSBPZQDMUSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-10(11-3-6-15(18)16(8-11)21-2)20-13-4-5-14(17)12(7-13)9-19/h3-8,10,20H,1-2H3.
What are the key properties of 2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile?
2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile has a molecular weight of 304.75 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-(4-fluoro-3-methoxyphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 83060054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).