4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline

C11H7F6N3O — CID 63593172

IUPAC4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1cc(F)c(OC(F)F)cc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H7F6N3O/c12-5-3-6(18)7(4-8(5)21-10(13)14)20-2-1-9(19-20)11(15,16)17/h1-4,10H,18H2
InChIKeyMHGBRSAZAXNJIS-UHFFFAOYSA-N
MW311.19 g/mol
LogP3.21
Rot. Bonds3

About 4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline

4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 63593172) has the molecular formula C11H7F6N3O and a molecular weight of 311.19 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID63593172
Molecular FormulaC11H7F6N3O
Molecular Weight311.19 g/mol
Exact Mass311.05
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1cc(F)c(OC(F)F)cc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H7F6N3O/c12-5-3-6(18)7(4-8(5)21-10(13)14)20-2-1-9(19-20)11(15,16)17/h1-4,10H,18H2
InChIKeyMHGBRSAZAXNJIS-UHFFFAOYSA-N
XLogP3.21
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-1H-pyrazole
CID 24888466
3-methoxy-5-(1H-pyrazol-1-yl)aniline
CID 80749408
US10071988, Example 102
CID 130309462
1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole
CID 1505420
[1-(4-methoxyphenyl)-1H-pyrazol-3-yl]methanamine hydrochloride
CID 45792003
3,3,3-trifluoro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropan-1-amine
CID 56705988
(3S)-N-[(2-methylpyrazol-3-yl)methyl]-1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-amine
CID 124733987
4-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-phenylenediamine
CID 19775932
1-(4-Methoxyphenyl)-5-(trifluoromethyl)pyrazole
CID 21105047
1-(4-Ethoxy-2,6-difluorophenyl)-5-propylpyrazol-4-amine
CID 46928291
1-(4-Ethoxy-2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-4-amine
CID 46928370
3-Trifluoromethyl-1-(4-methoxyphenyl)-1H-pyrazole
CID 53415699

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 63593172) is 4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline is Nc1cc(F)c(OC(F)F)cc1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is MHGBRSAZAXNJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6N3O/c12-5-3-6(18)7(4-8(5)21-10(13)14)20-2-1-9(19-20)11(15,16)17/h1-4,10H,18H2.
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline?
4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 311.19 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 63593172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).