2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile

C13H14F2N2O — CID 79887273

IUPAC2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2c(F)cc(CN)cc2F)CC1
InChIInChI=1S/C13H14F2N2O/c14-10-5-9(7-17)6-11(15)12(10)18-8-13(1-2-13)3-4-16/h5-6H,1-3,7-8,17H2
InChIKeyIXVKECZZSALMFZ-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.50
Rot. Bonds5

About 2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile

2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile (PubChem CID 79887273) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile
PubChem CID79887273
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(COc2c(F)cc(CN)cc2F)CC1
InChIInChI=1S/C13H14F2N2O/c14-10-5-9(7-17)6-11(15)12(10)18-8-13(1-2-13)3-4-16/h5-6H,1-3,7-8,17H2
InChIKeyIXVKECZZSALMFZ-UHFFFAOYSA-N
XLogP2.50
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile (CID 79887273) is 2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile is N#CCC1(COc2c(F)cc(CN)cc2F)CC1.
What is the InChIKey of 2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile?
The InChIKey is IXVKECZZSALMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c14-10-5-9(7-17)6-11(15)12(10)18-8-13(1-2-13)3-4-16/h5-6H,1-3,7-8,17H2.
What are the key properties of 2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile?
2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile has a molecular weight of 252.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 79887273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).