3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile

C15H12ClFN2O — CID 114318352

IUPAC3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(COc2cccc(Cl)c2CN)c1
InChIInChI=1S/C15H12ClFN2O/c16-14-2-1-3-15(13(14)8-19)20-9-11-4-10(7-18)5-12(17)6-11/h1-6H,8-9,19H2
InChIKeyVXUFRLPQHDHNMW-UHFFFAOYSA-N
MW290.73 g/mol
LogP3.39
Rot. Bonds4

About 3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile

3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile (PubChem CID 114318352) has the molecular formula C15H12ClFN2O and a molecular weight of 290.73 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile
PubChem CID114318352
Molecular FormulaC15H12ClFN2O
Molecular Weight290.73 g/mol
Exact Mass290.06
IUPAC Name3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(COc2cccc(Cl)c2CN)c1
InChIInChI=1S/C15H12ClFN2O/c16-14-2-1-3-15(13(14)8-19)20-9-11-4-10(7-18)5-12(17)6-11/h1-6H,8-9,19H2
InChIKeyVXUFRLPQHDHNMW-UHFFFAOYSA-N
XLogP3.39
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(3-bromo-5-fluorophenyl)methoxy]-6-chlorophenyl]methanamine
CID 114318396
3-[3-[(2-chlorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 79706055
1-[2-chloro-6-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-amine
CID 105407334
3-[[2-(2-aminopropyl)-3-chlorophenoxy]methyl]benzonitrile
CID 114321709
[2-chloro-6-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methanamine
CID 114848279
[2-chloro-6-[(3,4-dimethylphenyl)methoxy]phenyl]methanamine
CID 114318594
[2-chloro-6-(thiophen-3-ylmethoxy)phenyl]methanamine
CID 114318379
3-[(3-chloro-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 116688699
1-[2-chloro-6-[(3-fluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 114318666
5-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2-fluorobenzonitrile
CID 107882638
[2-[(2,6-dichlorophenyl)methoxy]-5-fluorophenyl]methanamine
CID 107694925
3-amino-4-[(3,5-difluorophenyl)methoxy]benzonitrile
CID 105402147

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile (CID 114318352) is 3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile is N#Cc1cc(F)cc(COc2cccc(Cl)c2CN)c1.
What is the InChIKey of 3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile?
The InChIKey is VXUFRLPQHDHNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O/c16-14-2-1-3-15(13(14)8-19)20-9-11-4-10(7-18)5-12(17)6-11/h1-6H,8-9,19H2.
What are the key properties of 3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile?
3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile has a molecular weight of 290.73 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-3-chlorophenoxy]methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 114318352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).