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4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile

C35H29F2N3O3 — CID 157088267

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)cc1.N#Cc1ccc(OCc2ccccc2F)cc1.NCc1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C14H14FNO.C14H10FNO.C7H5NO/c2*15-14-4-2-1-3-12(14)10-17-13-7-5-11(9-16)6-8-13;8-5-6-1-3-7(9)4-2-6/h1-8H,9-10,16H2;1-8H,10H2;1-4,9H
InChIKeyAEIQFYZKTPKHSB-UHFFFAOYSA-N
MW577.63 g/mol
LogP7.40
Rot. Bonds7

About 4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile

4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile (PubChem CID 157088267) has the molecular formula C35H29F2N3O3 and a molecular weight of 577.63 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile
PubChem CID157088267
Molecular FormulaC35H29F2N3O3
Molecular Weight577.63 g/mol
Exact Mass577.22
IUPAC Name4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile
SMILESN#Cc1ccc(O)cc1.N#Cc1ccc(OCc2ccccc2F)cc1.NCc1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C14H14FNO.C14H10FNO.C7H5NO/c2*15-14-4-2-1-3-12(14)10-17-13-7-5-11(9-16)6-8-13;8-5-6-1-3-7(9)4-2-6/h1-8H,9-10,16H2;1-8H,10H2;1-4,9H
InChIKeyAEIQFYZKTPKHSB-UHFFFAOYSA-N
XLogP7.40
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.63
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile?
The IUPAC name of 4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile (CID 157088267) is 4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile.
What is the SMILES notation for 4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile?
The canonical SMILES for 4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile is N#Cc1ccc(O)cc1.N#Cc1ccc(OCc2ccccc2F)cc1.NCc1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of 4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile?
The InChIKey is AEIQFYZKTPKHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO.C14H10FNO.C7H5NO/c2*15-14-4-2-1-3-12(14)10-17-13-7-5-11(9-16)6-8-13;8-5-6-1-3-7(9)4-2-6/h1-8H,9-10,16H2;1-8H,10H2;1-4,9H.
What are the key properties of 4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile?
4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile has a molecular weight of 577.63 g/mol, XLogP of 7.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methoxy]benzonitrile;[4-[(2-fluorophenyl)methoxy]phenyl]methanamine;4-hydroxybenzonitrile is sourced from PubChem (CID 157088267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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