N-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine

C21H22F4N2O2 — CID 118033775

IUPACN-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCC1=C(c2ccc(F)cc2)c2cc(OC(F)(F)F)ccc2OC1
InChIInChI=1S/C21H22F4N2O2/c1-27(2)10-9-26-12-15-13-28-19-8-7-17(29-21(23,24)25)11-18(19)20(15)14-3-5-16(22)6-4-14/h3-8,11,26H,9-10,12-13H2,1-2H3
InChIKeyHOPFKBXMEVPNDF-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.07
Rot. Bonds7

About N-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine

N-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 118033775) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID118033775
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC NameN-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCC1=C(c2ccc(F)cc2)c2cc(OC(F)(F)F)ccc2OC1
InChIInChI=1S/C21H22F4N2O2/c1-27(2)10-9-26-12-15-13-28-19-8-7-17(29-21(23,24)25)11-18(19)20(15)14-3-5-16(22)6-4-14/h3-8,11,26H,9-10,12-13H2,1-2H3
InChIKeyHOPFKBXMEVPNDF-UHFFFAOYSA-N
XLogP4.07
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 118033775) is N-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCC1=C(c2ccc(F)cc2)c2cc(OC(F)(F)F)ccc2OC1.
What is the InChIKey of N-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is HOPFKBXMEVPNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c1-27(2)10-9-26-12-15-13-28-19-8-7-17(29-21(23,24)25)11-18(19)20(15)14-3-5-16(22)6-4-14/h3-8,11,26H,9-10,12-13H2,1-2H3.
What are the key properties of N-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
N-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 410.41 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 118033775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).