[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine

C12H9F6N3 — CID 87723682

IUPAC[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
SMILESNCc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C12H9F6N3/c13-11(14,15)9-5-10(12(16,17)18)21(20-9)8-3-1-7(6-19)2-4-8/h1-5H,6,19H2
InChIKeyCCFDUUKPEJWYGF-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.37
Rot. Bonds2

About [4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine

[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine (PubChem CID 87723682) has the molecular formula C12H9F6N3 and a molecular weight of 309.21 g/mol. Its IUPAC name is [4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
PubChem CID87723682
Molecular FormulaC12H9F6N3
Molecular Weight309.21 g/mol
Exact Mass309.07
IUPAC Name[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
SMILESNCc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C12H9F6N3/c13-11(14,15)9-5-10(12(16,17)18)21(20-9)8-3-1-7(6-19)2-4-8/h1-5H,6,19H2
InChIKeyCCFDUUKPEJWYGF-UHFFFAOYSA-N
XLogP3.37
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine?
The IUPAC name of [4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine (CID 87723682) is [4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine.
What is the SMILES notation for [4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine?
The canonical SMILES for [4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine is NCc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of [4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine?
The InChIKey is CCFDUUKPEJWYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N3/c13-11(14,15)9-5-10(12(16,17)18)21(20-9)8-3-1-7(6-19)2-4-8/h1-5H,6,19H2.
What are the key properties of [4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine?
[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine has a molecular weight of 309.21 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine is sourced from PubChem (CID 87723682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).