1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol

C15H9ClF5NO3 — CID 162511744

IUPAC1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol
SMILESO=[N+]([O-])c1ccc(C(O)(c2ccc(Cl)cc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C15H9ClF5NO3/c16-11-5-1-9(2-6-11)13(23,14(17,18)15(19,20)21)10-3-7-12(8-4-10)22(24)25/h1-8,23H
InChIKeyKMKKAYSYQDMUDP-UHFFFAOYSA-N
MW381.68 g/mol
LogP4.68
Rot. Bonds4

About 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol

1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol (PubChem CID 162511744) has the molecular formula C15H9ClF5NO3 and a molecular weight of 381.68 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol
PubChem CID162511744
Molecular FormulaC15H9ClF5NO3
Molecular Weight381.68 g/mol
Exact Mass381.02
IUPAC Name1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol
SMILESO=[N+]([O-])c1ccc(C(O)(c2ccc(Cl)cc2)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C15H9ClF5NO3/c16-11-5-1-9(2-6-11)13(23,14(17,18)15(19,20)21)10-3-7-12(8-4-10)22(24)25/h1-8,23H
InChIKeyKMKKAYSYQDMUDP-UHFFFAOYSA-N
XLogP4.68
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.68
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol?
The IUPAC name of 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol (CID 162511744) is 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol?
The canonical SMILES for 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol is O=[N+]([O-])c1ccc(C(O)(c2ccc(Cl)cc2)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol?
The InChIKey is KMKKAYSYQDMUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF5NO3/c16-11-5-1-9(2-6-11)13(23,14(17,18)15(19,20)21)10-3-7-12(8-4-10)22(24)25/h1-8,23H.
What are the key properties of 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol?
1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol has a molecular weight of 381.68 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,2,3,3,3-pentafluoro-1-(4-nitrophenyl)propan-1-ol is sourced from PubChem (CID 162511744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).