3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline

C10H7F4N3 — CID 80752611

IUPAC3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1cc(F)cc(-n2cc(C(F)(F)F)cn2)c1
InChIInChI=1S/C10H7F4N3/c11-7-1-8(15)3-9(2-7)17-5-6(4-16-17)10(12,13)14/h1-5H,15H2
InChIKeyPTOHAOLNAMNBPB-UHFFFAOYSA-N
MW245.18 g/mol
LogP2.61
Rot. Bonds1

About 3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline

3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 80752611) has the molecular formula C10H7F4N3 and a molecular weight of 245.18 g/mol. Its IUPAC name is 3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID80752611
Molecular FormulaC10H7F4N3
Molecular Weight245.18 g/mol
Exact Mass245.06
IUPAC Name3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1cc(F)cc(-n2cc(C(F)(F)F)cn2)c1
InChIInChI=1S/C10H7F4N3/c11-7-1-8(15)3-9(2-7)17-5-6(4-16-17)10(12,13)14/h1-5H,15H2
InChIKeyPTOHAOLNAMNBPB-UHFFFAOYSA-N
XLogP2.61
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline (CID 80752611) is 3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline is Nc1cc(F)cc(-n2cc(C(F)(F)F)cn2)c1.
What is the InChIKey of 3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is PTOHAOLNAMNBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3/c11-7-1-8(15)3-9(2-7)17-5-6(4-16-17)10(12,13)14/h1-5H,15H2.
What are the key properties of 3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline?
3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 245.18 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 80752611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).