2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine

C18H12ClF4N3O — CID 139724262

IUPAC2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine
SMILESCc1ccnc(-c2cccc(-c3ccc(OC(F)(F)C(F)F)cc3Cl)n2)n1
InChIInChI=1S/C18H12ClF4N3O/c1-10-7-8-24-16(25-10)15-4-2-3-14(26-15)12-6-5-11(9-13(12)19)27-18(22,23)17(20)21/h2-9,17H,1H3
InChIKeyPCNGKKKOESKYHH-UHFFFAOYSA-N
MW397.76 g/mol
LogP5.40
Rot. Bonds5

About 2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine

2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine (PubChem CID 139724262) has the molecular formula C18H12ClF4N3O and a molecular weight of 397.76 g/mol. Its IUPAC name is 2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine.

Molecular Properties

Compound Name2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine
PubChem CID139724262
Molecular FormulaC18H12ClF4N3O
Molecular Weight397.76 g/mol
Exact Mass397.06
IUPAC Name2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine
SMILESCc1ccnc(-c2cccc(-c3ccc(OC(F)(F)C(F)F)cc3Cl)n2)n1
InChIInChI=1S/C18H12ClF4N3O/c1-10-7-8-24-16(25-10)15-4-2-3-14(26-15)12-6-5-11(9-13(12)19)27-18(22,23)17(20)21/h2-9,17H,1H3
InChIKeyPCNGKKKOESKYHH-UHFFFAOYSA-N
XLogP5.40
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.76
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine?
The IUPAC name of 2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine (CID 139724262) is 2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine.
What is the SMILES notation for 2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine?
The canonical SMILES for 2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine is Cc1ccnc(-c2cccc(-c3ccc(OC(F)(F)C(F)F)cc3Cl)n2)n1.
What is the InChIKey of 2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine?
The InChIKey is PCNGKKKOESKYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF4N3O/c1-10-7-8-24-16(25-10)15-4-2-3-14(26-15)12-6-5-11(9-13(12)19)27-18(22,23)17(20)21/h2-9,17H,1H3.
What are the key properties of 2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine?
2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine has a molecular weight of 397.76 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-chloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-pyridinyl]-4-methylpyrimidine is sourced from PubChem (CID 139724262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).