4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile

C20H23ClFN3O — CID 10292891

IUPAC4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile
SMILESCN(C)CCNCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1
InChIInChI=1S/C20H23ClFN3O/c1-25(2)11-10-24-9-8-19(15-6-4-3-5-7-15)26-20-13-17(21)18(22)12-16(20)14-23/h3-7,12-13,19,24H,8-11H2,1-2H3/t19-/m1/s1
InChIKeyCDJGBWICHPFSIK-LJQANCHMSA-N
MW375.88 g/mol
LogP4.01
Rot. Bonds9

About 4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile

4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile (PubChem CID 10292891) has the molecular formula C20H23ClFN3O and a molecular weight of 375.88 g/mol. Its IUPAC name is 4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile
PubChem CID10292891
Molecular FormulaC20H23ClFN3O
Molecular Weight375.88 g/mol
Exact Mass375.15
IUPAC Name4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile
SMILESCN(C)CCNCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1
InChIInChI=1S/C20H23ClFN3O/c1-25(2)11-10-24-9-8-19(15-6-4-3-5-7-15)26-20-13-17(21)18(22)12-16(20)14-23/h3-7,12-13,19,24H,8-11H2,1-2H3/t19-/m1/s1
InChIKeyCDJGBWICHPFSIK-LJQANCHMSA-N
XLogP4.01
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile?
The IUPAC name of 4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile (CID 10292891) is 4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile.
What is the SMILES notation for 4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile?
The canonical SMILES for 4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile is CN(C)CCNCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c1ccccc1.
What is the InChIKey of 4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile?
The InChIKey is CDJGBWICHPFSIK-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23ClFN3O/c1-25(2)11-10-24-9-8-19(15-6-4-3-5-7-15)26-20-13-17(21)18(22)12-16(20)14-23/h3-7,12-13,19,24H,8-11H2,1-2H3/t19-/m1/s1.
What are the key properties of 4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile?
4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile has a molecular weight of 375.88 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1R)-3-[2-(dimethylamino)ethylamino]-1-phenylpropoxy]-5-fluorobenzonitrile is sourced from PubChem (CID 10292891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).