2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol

C11H8ClF4N3O — CID 45103958

IUPAC2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
SMILESCn1nc(-c2c(F)cc(Cl)c(O)c2N)cc1C(F)(F)F
InChIInChI=1S/C11H8ClF4N3O/c1-19-7(11(14,15)16)3-6(18-19)8-5(13)2-4(12)10(20)9(8)17/h2-3,20H,17H2,1H3
InChIKeySEEJNHCDKAZVSD-UHFFFAOYSA-N
MW309.65 g/mol
LogP3.19
Rot. Bonds1

About 2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol

2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol (PubChem CID 45103958) has the molecular formula C11H8ClF4N3O and a molecular weight of 309.65 g/mol. Its IUPAC name is 2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
PubChem CID45103958
Molecular FormulaC11H8ClF4N3O
Molecular Weight309.65 g/mol
Exact Mass309.03
IUPAC Name2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
SMILESCn1nc(-c2c(F)cc(Cl)c(O)c2N)cc1C(F)(F)F
InChIInChI=1S/C11H8ClF4N3O/c1-19-7(11(14,15)16)3-6(18-19)8-5(13)2-4(12)10(20)9(8)17/h2-3,20H,17H2,1H3
InChIKeySEEJNHCDKAZVSD-UHFFFAOYSA-N
XLogP3.19
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.65
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The IUPAC name of 2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol (CID 45103958) is 2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol.
What is the SMILES notation for 2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The canonical SMILES for 2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol is Cn1nc(-c2c(F)cc(Cl)c(O)c2N)cc1C(F)(F)F.
What is the InChIKey of 2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The InChIKey is SEEJNHCDKAZVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF4N3O/c1-19-7(11(14,15)16)3-6(18-19)8-5(13)2-4(12)10(20)9(8)17/h2-3,20H,17H2,1H3.
What are the key properties of 2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol has a molecular weight of 309.65 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-4-fluoro-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol is sourced from PubChem (CID 45103958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).