4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile

C15H11ClF2N2O — CID 102663702

IUPAC4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COc2c(F)cc(CN)cc2F)c(Cl)c1
InChIInChI=1S/C15H11ClF2N2O/c16-12-3-9(6-19)1-2-11(12)8-21-15-13(17)4-10(7-20)5-14(15)18/h1-5H,7-8,20H2
InChIKeyHWTULIBCDMCYKS-UHFFFAOYSA-N
MW308.72 g/mol
LogP3.53
Rot. Bonds4

About 4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile

4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile (PubChem CID 102663702) has the molecular formula C15H11ClF2N2O and a molecular weight of 308.72 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
PubChem CID102663702
Molecular FormulaC15H11ClF2N2O
Molecular Weight308.72 g/mol
Exact Mass308.05
IUPAC Name4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(COc2c(F)cc(CN)cc2F)c(Cl)c1
InChIInChI=1S/C15H11ClF2N2O/c16-12-3-9(6-19)1-2-11(12)8-21-15-13(17)4-10(7-20)5-14(15)18/h1-5H,7-8,20H2
InChIKeyHWTULIBCDMCYKS-UHFFFAOYSA-N
XLogP3.53
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668791
4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663661
[4-[(2-chloro-5-fluorophenyl)methoxy]-3,5-difluorophenyl]methanamine
CID 102615256
4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102669461
3-chloro-4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 102665921
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
4-[(4-amino-2-chlorophenyl)methoxy]-3-fluorobenzonitrile
CID 107670241
3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile
CID 43351659
4-[(2-amino-6-bromo-4-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102663148
4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
CID 107675307
4-[[2-(aminomethyl)-6-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 115952042
3-chloro-4-[(4-chlorophenyl)methoxymethyl]benzonitrile
CID 102665943

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile (CID 102663702) is 4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile is N#Cc1ccc(COc2c(F)cc(CN)cc2F)c(Cl)c1.
What is the InChIKey of 4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile?
The InChIKey is HWTULIBCDMCYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2O/c16-12-3-9(6-19)1-2-11(12)8-21-15-13(17)4-10(7-20)5-14(15)18/h1-5H,7-8,20H2.
What are the key properties of 4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile?
4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile has a molecular weight of 308.72 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102663702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).