1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole

C13H7Cl2F7N2 — CID 155039554

IUPAC1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole
SMILESCc1cnn(-c2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C13H7Cl2F7N2/c1-6-4-23-24(5-6)10-8(14)2-7(3-9(10)15)11(16,12(17,18)19)13(20,21)22/h2-5H,1H3
InChIKeyBBKLEXSGXMYWIU-UHFFFAOYSA-N
MW395.11 g/mol
LogP5.78
Rot. Bonds2

About 1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole

1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole (PubChem CID 155039554) has the molecular formula C13H7Cl2F7N2 and a molecular weight of 395.11 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole
PubChem CID155039554
Molecular FormulaC13H7Cl2F7N2
Molecular Weight395.11 g/mol
Exact Mass393.99
IUPAC Name1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole
SMILESCc1cnn(-c2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C13H7Cl2F7N2/c1-6-4-23-24(5-6)10-8(14)2-7(3-9(10)15)11(16,12(17,18)19)13(20,21)22/h2-5H,1H3
InChIKeyBBKLEXSGXMYWIU-UHFFFAOYSA-N
XLogP5.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.11
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole?
The IUPAC name of 1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole (CID 155039554) is 1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole.
What is the SMILES notation for 1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole?
The canonical SMILES for 1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole is Cc1cnn(-c2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole?
The InChIKey is BBKLEXSGXMYWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F7N2/c1-6-4-23-24(5-6)10-8(14)2-7(3-9(10)15)11(16,12(17,18)19)13(20,21)22/h2-5H,1H3.
What are the key properties of 1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole?
1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole has a molecular weight of 395.11 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylpyrazole is sourced from PubChem (CID 155039554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).