4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile

C13H14F2N2O — CID 81285409

IUPAC4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(OC2CCC(N)CC2)c(F)c1
InChIInChI=1S/C13H14F2N2O/c14-11-5-8(7-16)6-12(15)13(11)18-10-3-1-9(17)2-4-10/h5-6,9-10H,1-4,17H2
InChIKeyHXVHLBJZLYFKSO-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.49
Rot. Bonds2

About 4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile

4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile (PubChem CID 81285409) has the molecular formula C13H14F2N2O and a molecular weight of 252.26 g/mol. Its IUPAC name is 4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile
PubChem CID81285409
Molecular FormulaC13H14F2N2O
Molecular Weight252.26 g/mol
Exact Mass252.11
IUPAC Name4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(OC2CCC(N)CC2)c(F)c1
InChIInChI=1S/C13H14F2N2O/c14-11-5-8(7-16)6-12(15)13(11)18-10-3-1-9(17)2-4-10/h5-6,9-10H,1-4,17H2
InChIKeyHXVHLBJZLYFKSO-UHFFFAOYSA-N
XLogP2.49
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile?
The IUPAC name of 4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile (CID 81285409) is 4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile is N#Cc1cc(F)c(OC2CCC(N)CC2)c(F)c1.
What is the InChIKey of 4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile?
The InChIKey is HXVHLBJZLYFKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O/c14-11-5-8(7-16)6-12(15)13(11)18-10-3-1-9(17)2-4-10/h5-6,9-10H,1-4,17H2.
What are the key properties of 4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile?
4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile has a molecular weight of 252.26 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminocyclohexyl)oxy-3,5-difluorobenzonitrile is sourced from PubChem (CID 81285409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).