4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine

C27H21F10N3O3 — CID 159626530

IUPAC4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine
SMILESN#Cc1ccc(O)cc1.N#Cc1ccc(OCC(F)(F)C(F)(F)F)cc1.NCc1ccc(OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C10H10F5NO.C10H6F5NO.C7H5NO/c2*11-9(12,10(13,14)15)6-17-8-3-1-7(5-16)2-4-8;8-5-6-1-3-7(9)4-2-6/h1-4H,5-6,16H2;1-4H,6H2;1-4,9H
InChIKeyMOOJFXWICIJFGS-UHFFFAOYSA-N
MW625.46 g/mol
LogP7.12
Rot. Bonds7

About 4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine

4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine (PubChem CID 159626530) has the molecular formula C27H21F10N3O3 and a molecular weight of 625.46 g/mol. Its IUPAC name is 4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine.

Molecular Properties

Compound Name4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine
PubChem CID159626530
Molecular FormulaC27H21F10N3O3
Molecular Weight625.46 g/mol
Exact Mass625.14
IUPAC Name4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine
SMILESN#Cc1ccc(O)cc1.N#Cc1ccc(OCC(F)(F)C(F)(F)F)cc1.NCc1ccc(OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C10H10F5NO.C10H6F5NO.C7H5NO/c2*11-9(12,10(13,14)15)6-17-8-3-1-7(5-16)2-4-8;8-5-6-1-3-7(9)4-2-6/h1-4H,5-6,16H2;1-4H,6H2;1-4,9H
InChIKeyMOOJFXWICIJFGS-UHFFFAOYSA-N
XLogP7.12
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.46
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine?
The IUPAC name of 4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine (CID 159626530) is 4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine.
What is the SMILES notation for 4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine?
The canonical SMILES for 4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine is N#Cc1ccc(O)cc1.N#Cc1ccc(OCC(F)(F)C(F)(F)F)cc1.NCc1ccc(OCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine?
The InChIKey is MOOJFXWICIJFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F5NO.C10H6F5NO.C7H5NO/c2*11-9(12,10(13,14)15)6-17-8-3-1-7(5-16)2-4-8;8-5-6-1-3-7(9)4-2-6/h1-4H,5-6,16H2;1-4H,6H2;1-4,9H.
What are the key properties of 4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine?
4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine has a molecular weight of 625.46 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybenzonitrile;4-(2,2,3,3,3-pentafluoropropoxy)benzonitrile;[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]methanamine is sourced from PubChem (CID 159626530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).