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

C12H13F3N4O — CID 106217128

IUPAC4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1cc(OC(F)F)c(F)cc1N)c1cn[nH]c1
InChIInChI=1S/C12H13F3N4O/c1-6(7-4-17-18-5-7)19-10-3-11(20-12(14)15)8(13)2-9(10)16/h2-6,12,19H,16H2,1H3,(H,17,18)
InChIKeyNFCSCRWMLGUPMO-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.91
Rot. Bonds5

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

4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine (PubChem CID 106217128) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
PubChem CID106217128
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1cc(OC(F)F)c(F)cc1N)c1cn[nH]c1
InChIInChI=1S/C12H13F3N4O/c1-6(7-4-17-18-5-7)19-10-3-11(20-12(14)15)8(13)2-9(10)16/h2-6,12,19H,16H2,1H3,(H,17,18)
InChIKeyNFCSCRWMLGUPMO-UHFFFAOYSA-N
XLogP2.91
TPSA75.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217155
4-fluoro-5-propan-2-yloxy-1-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine
CID 63592232
4-chloro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217068
4-(difluoromethoxy)-5-fluoro-2-N-(5-methylhexan-2-yl)benzene-1,2-diamine
CID 63926092
6-N-[1-(1H-pyrazol-4-yl)ethyl]-1H-indazole-5,6-diamine
CID 114159574
1-N-[1-(1H-pyrazol-4-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 106217098
4-(difluoromethoxy)-2-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-fluorobenzene-1,2-diamine
CID 63593558
3-fluoro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzenesulfonamide
CID 106214076
3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
CID 106217149
3-methoxy-1-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 106217181
4-fluoro-5-methyl-1-N-[1-(4-methylphenyl)ethyl]benzene-1,2-diamine
CID 103590140
4-fluoro-5-propan-2-yloxy-1-N-(1H-1,2,4-triazol-5-ylmethyl)benzene-1,2-diamine
CID 64545724

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine (CID 106217128) is 4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine is CC(Nc1cc(OC(F)F)c(F)cc1N)c1cn[nH]c1.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine?
The InChIKey is NFCSCRWMLGUPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-6(7-4-17-18-5-7)19-10-3-11(20-12(14)15)8(13)2-9(10)16/h2-6,12,19H,16H2,1H3,(H,17,18).
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine?
4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine has a molecular weight of 286.26 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-N-[1-(1H-pyrazol-4-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 106217128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).