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

C21H23F3N2O2 — CID 122501739

IUPACN-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCC1=C(c2ccc(F)cc2)c2cc(OC(F)F)ccc2OC1
InChIInChI=1S/C21H23F3N2O2/c1-26(2)10-9-25-12-15-13-27-19-8-7-17(28-21(23)24)11-18(19)20(15)14-3-5-16(22)6-4-14/h3-8,11,21,25H,9-10,12-13H2,1-2H3
InChIKeyCMVVSDCCVPWUBJ-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.77
Rot. Bonds8

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

N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 122501739) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID122501739
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC NameN-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCC1=C(c2ccc(F)cc2)c2cc(OC(F)F)ccc2OC1
InChIInChI=1S/C21H23F3N2O2/c1-26(2)10-9-25-12-15-13-27-19-8-7-17(28-21(23)24)11-18(19)20(15)14-3-5-16(22)6-4-14/h3-8,11,21,25H,9-10,12-13H2,1-2H3
InChIKeyCMVVSDCCVPWUBJ-UHFFFAOYSA-N
XLogP3.77
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.77
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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Related Compounds

N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]ethanamine
CID 139445481
N-[[6-(difluoromethyl)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 139445468
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]-4-methylpiperazine;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]piperidine
CID 162243913
[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methanol
CID 122501736
1-[[6-(difluoromethoxy)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-2H-chromen-3-yl]methyl]-4-methylpiperazine
CID 123664869
[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
CID 139445471
4-(difluoromethoxy)-N-[3-(dimethylamino)propyl]benzamide
CID 14959961
N-[[2,4-bis(difluoromethoxy)phenyl]methyl]-2-methylsulfanylethanamine
CID 60658322
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17331982
[4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
CID 178039044
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
CID 163330113
2-[[4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]pyrrolidine
CID 174697809

Frequently Asked Questions

What is the IUPAC name of N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 122501739) is N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCC1=C(c2ccc(F)cc2)c2cc(OC(F)F)ccc2OC1.
What is the InChIKey of N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is CMVVSDCCVPWUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-26(2)10-9-25-12-15-13-27-19-8-7-17(28-21(23)24)11-18(19)20(15)14-3-5-16(22)6-4-14/h3-8,11,21,25H,9-10,12-13H2,1-2H3.
What are the key properties of N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 392.42 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 122501739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).