4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine

C14H18F3N3O — CID 63593908

IUPAC4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
SMILESNc1cc(F)c(OC(F)F)cc1NC1CCN2CCCC12
InChIInChI=1S/C14H18F3N3O/c15-8-6-9(18)11(7-13(8)21-14(16)17)19-10-3-5-20-4-1-2-12(10)20/h6-7,10,12,14,19H,1-5,18H2
InChIKeyKLKPLAZCYBXTGF-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.66
Rot. Bonds4

About 4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine

4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine (PubChem CID 63593908) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
PubChem CID63593908
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
SMILESNc1cc(F)c(OC(F)F)cc1NC1CCN2CCCC12
InChIInChI=1S/C14H18F3N3O/c15-8-6-9(18)11(7-13(8)21-14(16)17)19-10-3-5-20-4-1-2-12(10)20/h6-7,10,12,14,19H,1-5,18H2
InChIKeyKLKPLAZCYBXTGF-UHFFFAOYSA-N
XLogP2.66
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.66
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-cyclopentyl-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 55215701
4-(difluoromethoxy)-5-fluoro-2-N-(4-methylcyclohexyl)benzene-1,2-diamine
CID 63593630
4-(difluoromethoxy)-2-N-(2,6-dimethylpiperidin-1-yl)-5-fluorobenzene-1,2-diamine
CID 83003117
4-(difluoromethoxy)-5-fluoro-2-N-[(1-methylpyrrolidin-2-yl)methyl]benzene-1,2-diamine
CID 106022828
2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63592047
1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine
CID 54968154
4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
CID 65343695
N-(2,4-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853708
N-(2,5-difluoro-4-methylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 103584698
N-(3-fluoro-4-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853624
4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide
CID 82852777
6-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-3H-1,3-benzoxazol-2-one
CID 115425376

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine (CID 63593908) is 4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine is Nc1cc(F)c(OC(F)F)cc1NC1CCN2CCCC12.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine?
The InChIKey is KLKPLAZCYBXTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-8-6-9(18)11(7-13(8)21-14(16)17)19-10-3-5-20-4-1-2-12(10)20/h6-7,10,12,14,19H,1-5,18H2.
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine?
4-(difluoromethoxy)-5-fluoro-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine has a molecular weight of 301.31 g/mol, XLogP of 2.66, 4 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-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine is sourced from PubChem (CID 63593908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).