3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline

C11H11F2N3 — CID 171394100

IUPAC3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline
SMILESCn1cc(-c2cc(N)cc(C(F)F)c2)cn1
InChIInChI=1S/C11H11F2N3/c1-16-6-9(5-15-16)7-2-8(11(12)13)4-10(14)3-7/h2-6,11H,14H2,1H3
InChIKeyJLHFKJKDVPKVOL-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.61
Rot. Bonds2

About 3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline

3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline (PubChem CID 171394100) has the molecular formula C11H11F2N3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline
PubChem CID171394100
Molecular FormulaC11H11F2N3
Molecular Weight223.23 g/mol
Exact Mass223.09
IUPAC Name3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline
SMILESCn1cc(-c2cc(N)cc(C(F)F)c2)cn1
InChIInChI=1S/C11H11F2N3/c1-16-6-9(5-15-16)7-2-8(11(12)13)4-10(14)3-7/h2-6,11H,14H2,1H3
InChIKeyJLHFKJKDVPKVOL-UHFFFAOYSA-N
XLogP2.61
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
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-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline?
The IUPAC name of 3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline (CID 171394100) is 3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline.
What is the SMILES notation for 3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline?
The canonical SMILES for 3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline is Cn1cc(-c2cc(N)cc(C(F)F)c2)cn1.
What is the InChIKey of 3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline?
The InChIKey is JLHFKJKDVPKVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3/c1-16-6-9(5-15-16)7-2-8(11(12)13)4-10(14)3-7/h2-6,11H,14H2,1H3.
What are the key properties of 3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline?
3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline has a molecular weight of 223.23 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-(1-methylpyrazol-4-yl)aniline is sourced from PubChem (CID 171394100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).