4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine

C13H15F3N4O — CID 80684851

IUPAC4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
SMILESCn1cc(CCNc2cc(OC(F)F)c(F)cc2N)cn1
InChIInChI=1S/C13H15F3N4O/c1-20-7-8(6-19-20)2-3-18-11-5-12(21-13(15)16)9(14)4-10(11)17/h4-7,13,18H,2-3,17H2,1H3
InChIKeyJZNRTDBXGBNJGU-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.40
Rot. Bonds6

About 4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine

4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine (PubChem CID 80684851) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
PubChem CID80684851
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
SMILESCn1cc(CCNc2cc(OC(F)F)c(F)cc2N)cn1
InChIInChI=1S/C13H15F3N4O/c1-20-7-8(6-19-20)2-3-18-11-5-12(21-13(15)16)9(14)4-10(11)17/h4-7,13,18H,2-3,17H2,1H3
InChIKeyJZNRTDBXGBNJGU-UHFFFAOYSA-N
XLogP2.40
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine (CID 80684851) is 4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine is Cn1cc(CCNc2cc(OC(F)F)c(F)cc2N)cn1.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine?
The InChIKey is JZNRTDBXGBNJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-20-7-8(6-19-20)2-3-18-11-5-12(21-13(15)16)9(14)4-10(11)17/h4-7,13,18H,2-3,17H2,1H3.
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine?
4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine has a molecular weight of 300.28 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 80684851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).