5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile

C13H15FN2 — CID 107936744

IUPAC5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile
SMILESCCNCC1CC1c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2/c1-2-16-8-11-6-12(11)9-3-4-13(14)10(5-9)7-15/h3-5,11-12,16H,2,6,8H2,1H3
InChIKeyXLJAEVOBQYSZQD-UHFFFAOYSA-N
MW218.27 g/mol
LogP2.41
Rot. Bonds4

About 5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile

5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile (PubChem CID 107936744) has the molecular formula C13H15FN2 and a molecular weight of 218.27 g/mol. Its IUPAC name is 5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile
PubChem CID107936744
Molecular FormulaC13H15FN2
Molecular Weight218.27 g/mol
Exact Mass218.12
IUPAC Name5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile
SMILESCCNCC1CC1c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H15FN2/c1-2-16-8-11-6-12(11)9-3-4-13(14)10(5-9)7-15/h3-5,11-12,16H,2,6,8H2,1H3
InChIKeyXLJAEVOBQYSZQD-UHFFFAOYSA-N
XLogP2.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile (CID 107936744) is 5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile is CCNCC1CC1c1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile?
The InChIKey is XLJAEVOBQYSZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c1-2-16-8-11-6-12(11)9-3-4-13(14)10(5-9)7-15/h3-5,11-12,16H,2,6,8H2,1H3.
What are the key properties of 5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile?
5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile has a molecular weight of 218.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethylaminomethyl)cyclopropyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107936744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).