2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine

C14H18F2N4 — CID 63734281

IUPAC2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine
SMILESCc1[nH]ncc1CCCNc1ccc(N)cc1C(F)F
InChIInChI=1S/C14H18F2N4/c1-9-10(8-19-20-9)3-2-6-18-13-5-4-11(17)7-12(13)14(15)16/h4-5,7-8,14,18H,2-3,6,17H2,1H3,(H,19,20)
InChIKeyHTQVMSHDONYWJF-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.28
Rot. Bonds6

About 2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine

2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine (PubChem CID 63734281) has the molecular formula C14H18F2N4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine
PubChem CID63734281
Molecular FormulaC14H18F2N4
Molecular Weight280.32 g/mol
Exact Mass280.15
IUPAC Name2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine
SMILESCc1[nH]ncc1CCCNc1ccc(N)cc1C(F)F
InChIInChI=1S/C14H18F2N4/c1-9-10(8-19-20-9)3-2-6-18-13-5-4-11(17)7-12(13)14(15)16/h4-5,7-8,14,18H,2-3,6,17H2,1H3,(H,19,20)
InChIKeyHTQVMSHDONYWJF-UHFFFAOYSA-N
XLogP3.28
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine?
The IUPAC name of 2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine (CID 63734281) is 2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine.
What is the SMILES notation for 2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine?
The canonical SMILES for 2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine is Cc1[nH]ncc1CCCNc1ccc(N)cc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine?
The InChIKey is HTQVMSHDONYWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4/c1-9-10(8-19-20-9)3-2-6-18-13-5-4-11(17)7-12(13)14(15)16/h4-5,7-8,14,18H,2-3,6,17H2,1H3,(H,19,20).
What are the key properties of 2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine?
2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine has a molecular weight of 280.32 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzene-1,4-diamine is sourced from PubChem (CID 63734281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).