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

C13H18F3N3O — CID 106022828

IUPAC4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine
SMILESCN1CCCC1CNc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C13H18F3N3O/c1-19-4-2-3-8(19)7-18-11-6-12(20-13(15)16)9(14)5-10(11)17/h5-6,8,13,18H,2-4,7,17H2,1H3
InChIKeyZQFNYXZQNZZTBR-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.52
Rot. Bonds5

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

4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine (PubChem CID 106022828) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine
PubChem CID106022828
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine
SMILESCN1CCCC1CNc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C13H18F3N3O/c1-19-4-2-3-8(19)7-18-11-6-12(20-13(15)16)9(14)5-10(11)17/h5-6,8,13,18H,2-4,7,17H2,1H3
InChIKeyZQFNYXZQNZZTBR-UHFFFAOYSA-N
XLogP2.52
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63592047
4-ethoxy-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzene-1,2-diamine
CID 63594101
4-(difluoromethoxy)-2-N-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzene-1,2-diamine
CID 83003117
2-N-cyclopentyl-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 55215701
4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
CID 63593908
2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83953736
4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80684851
4-(difluoromethoxy)-5-fluoro-2-N-(4-methylcyclohexyl)benzene-1,2-diamine
CID 63593630
3-[2-amino-5-(difluoromethoxy)-4-fluoroanilino]-N,2,2-trimethylpropanamide
CID 106275375
2,5-difluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62654307
2-N-(cyclopentylmethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 55215889
1-N-[(1,4-dimethylpiperazin-2-yl)methyl]-4-fluoro-5-methylbenzene-1,2-diamine
CID 103590423

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine (CID 106022828) is 4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine is CN1CCCC1CNc1cc(OC(F)F)c(F)cc1N.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine?
The InChIKey is ZQFNYXZQNZZTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-19-4-2-3-8(19)7-18-11-6-12(20-13(15)16)9(14)5-10(11)17/h5-6,8,13,18H,2-4,7,17H2,1H3.
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine?
4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine has a molecular weight of 289.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 106022828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).