2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile

C13H15FN2O — CID 71871126

IUPAC2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1NCCOCC1CC1
InChIInChI=1S/C13H15FN2O/c14-12-3-4-13(11(7-12)8-15)16-5-6-17-9-10-1-2-10/h3-4,7,10,16H,1-2,5-6,9H2
InChIKeyOCSCKFXUUQOXPI-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.54
Rot. Bonds6

About 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile

2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile (PubChem CID 71871126) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile
PubChem CID71871126
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1NCCOCC1CC1
InChIInChI=1S/C13H15FN2O/c14-12-3-4-13(11(7-12)8-15)16-5-6-17-9-10-1-2-10/h3-4,7,10,16H,1-2,5-6,9H2
InChIKeyOCSCKFXUUQOXPI-UHFFFAOYSA-N
XLogP2.54
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile (CID 71871126) is 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1NCCOCC1CC1.
What is the InChIKey of 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile?
The InChIKey is OCSCKFXUUQOXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-12-3-4-13(11(7-12)8-15)16-5-6-17-9-10-1-2-10/h3-4,7,10,16H,1-2,5-6,9H2.
What are the key properties of 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile?
2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 71871126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).