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

C21H23F3N2O — CID 139445468

IUPACN-[[6-(difluoromethyl)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCC1=C(c2ccc(F)cc2)c2cc(C(F)F)ccc2OC1
InChIInChI=1S/C21H23F3N2O/c1-26(2)10-9-25-12-16-13-27-19-8-5-15(21(23)24)11-18(19)20(16)14-3-6-17(22)7-4-14/h3-8,11,21,25H,9-10,12-13H2,1-2H3
InChIKeyKTVNCLKVKBCGAS-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.11
Rot. Bonds7

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

N-[[6-(difluoromethyl)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 139445468) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[[6-(difluoromethyl)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[[6-(difluoromethyl)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID139445468
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC NameN-[[6-(difluoromethyl)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCC1=C(c2ccc(F)cc2)c2cc(C(F)F)ccc2OC1
InChIInChI=1S/C21H23F3N2O/c1-26(2)10-9-25-12-16-13-27-19-8-5-15(21(23)24)11-18(19)20(16)14-3-6-17(22)7-4-14/h3-8,11,21,25H,9-10,12-13H2,1-2H3
InChIKeyKTVNCLKVKBCGAS-UHFFFAOYSA-N
XLogP4.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[6-(difluoromethyl)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[[6-(difluoromethyl)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine (CID 139445468) is N-[[6-(difluoromethyl)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[[6-(difluoromethyl)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[[6-(difluoromethyl)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCC1=C(c2ccc(F)cc2)c2cc(C(F)F)ccc2OC1.
What is the InChIKey of N-[[6-(difluoromethyl)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is KTVNCLKVKBCGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-26(2)10-9-25-12-16-13-27-19-8-5-15(21(23)24)11-18(19)20(16)14-3-6-17(22)7-4-14/h3-8,11,21,25H,9-10,12-13H2,1-2H3.
What are the key properties of N-[[6-(difluoromethyl)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine?
N-[[6-(difluoromethyl)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 376.42 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(difluoromethyl)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 139445468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).