bis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone

C25H12Cl2F6N2O — CID 174616122

IUPACbis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(C(F)(F)F)nc2Cl)cc1)c1ccc(-c2ccc(C(F)(F)F)nc2Cl)cc1
InChIInChI=1S/C25H12Cl2F6N2O/c26-22-17(9-11-19(34-22)24(28,29)30)13-1-5-15(6-2-13)21(36)16-7-3-14(4-8-16)18-10-12-20(25(31,32)33)35-23(18)27/h1-12H
InChIKeyPLGSQEWDAXBWRQ-UHFFFAOYSA-N
MW541.28 g/mol
LogP8.39
Rot. Bonds4

About bis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone

bis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone (PubChem CID 174616122) has the molecular formula C25H12Cl2F6N2O and a molecular weight of 541.28 g/mol. Its IUPAC name is bis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone.

Molecular Properties

Compound Namebis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone
PubChem CID174616122
Molecular FormulaC25H12Cl2F6N2O
Molecular Weight541.28 g/mol
Exact Mass540.02
IUPAC Namebis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(C(F)(F)F)nc2Cl)cc1)c1ccc(-c2ccc(C(F)(F)F)nc2Cl)cc1
InChIInChI=1S/C25H12Cl2F6N2O/c26-22-17(9-11-19(34-22)24(28,29)30)13-1-5-15(6-2-13)21(36)16-7-3-14(4-8-16)18-10-12-20(25(31,32)33)35-23(18)27/h1-12H
InChIKeyPLGSQEWDAXBWRQ-UHFFFAOYSA-N
XLogP8.39
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.28
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone?
The IUPAC name of bis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone (CID 174616122) is bis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone.
What is the SMILES notation for bis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone?
The canonical SMILES for bis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone is O=C(c1ccc(-c2ccc(C(F)(F)F)nc2Cl)cc1)c1ccc(-c2ccc(C(F)(F)F)nc2Cl)cc1.
What is the InChIKey of bis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone?
The InChIKey is PLGSQEWDAXBWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12Cl2F6N2O/c26-22-17(9-11-19(34-22)24(28,29)30)13-1-5-15(6-2-13)21(36)16-7-3-14(4-8-16)18-10-12-20(25(31,32)33)35-23(18)27/h1-12H.
What are the key properties of bis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone?
bis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone has a molecular weight of 541.28 g/mol, XLogP of 8.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]phenyl]methanone is sourced from PubChem (CID 174616122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).