5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine

C12H9F6N3 — CID 117494004

IUPAC5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine
SMILESNc1cc(-c2ccc(C(C(F)(F)F)C(F)(F)F)cc2)[nH]n1
InChIInChI=1S/C12H9F6N3/c13-11(14,15)10(12(16,17)18)7-3-1-6(2-4-7)8-5-9(19)21-20-8/h1-5,10H,(H3,19,20,21)
InChIKeyLDUXXFTYGDWIAK-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.87
Rot. Bonds2

About 5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine

5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine (PubChem CID 117494004) has the molecular formula C12H9F6N3 and a molecular weight of 309.21 g/mol. Its IUPAC name is 5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine
PubChem CID117494004
Molecular FormulaC12H9F6N3
Molecular Weight309.21 g/mol
Exact Mass309.07
IUPAC Name5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine
SMILESNc1cc(-c2ccc(C(C(F)(F)F)C(F)(F)F)cc2)[nH]n1
InChIInChI=1S/C12H9F6N3/c13-11(14,15)10(12(16,17)18)7-3-1-6(2-4-7)8-5-9(19)21-20-8/h1-5,10H,(H3,19,20,21)
InChIKeyLDUXXFTYGDWIAK-UHFFFAOYSA-N
XLogP3.87
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[4-(2-fluoroethyl)phenyl]-1H-pyrazol-3-amine
CID 117293401
5-(4-hydroperoxyphenyl)-1H-pyrazol-3-amine
CID 163569629
3-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1,2-oxazol-5-amine
CID 117494983
5-[2-(trifluoromethyl)-1H-indol-5-yl]-1H-pyrazol-3-amine
CID 117419196
5-(4-benzylphenyl)-1H-pyrazol-3-amine
CID 3651142
5-[4-(cyclopropylmethylsulfanyl)phenyl]-1H-pyrazol-3-amine
CID 117365790
5-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine
CID 63186082
5-[4-(2-methoxy-2-methylpropyl)phenyl]-1H-pyrazol-3-amine
CID 115111529
5-[4-(2-methoxyethyl)phenyl]-1H-pyrazol-3-amine
CID 117309554
5-(3-amino-1H-pyrazol-5-yl)-2-fluorobenzonitrile
CID 83396217
5-[4-(2-methylsulfonylethyl)phenyl]-1H-pyrazol-3-amine
CID 115111556
5-(2-methyl-5-propan-2-ylphenyl)-1H-pyrazol-3-amine
CID 82471385

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine?
The IUPAC name of 5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine (CID 117494004) is 5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine.
What is the SMILES notation for 5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine?
The canonical SMILES for 5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine is Nc1cc(-c2ccc(C(C(F)(F)F)C(F)(F)F)cc2)[nH]n1.
What is the InChIKey of 5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine?
The InChIKey is LDUXXFTYGDWIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N3/c13-11(14,15)10(12(16,17)18)7-3-1-6(2-4-7)8-5-9(19)21-20-8/h1-5,10H,(H3,19,20,21).
What are the key properties of 5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine?
5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine has a molecular weight of 309.21 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)phenyl]-1H-pyrazol-3-amine is sourced from PubChem (CID 117494004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).