3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine

C12H17F3N2O — CID 61420445

IUPAC3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine
SMILESCOc1ccc(CN(C)C(CN)C(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2O/c1-17(11(7-16)12(13,14)15)8-9-3-5-10(18-2)6-4-9/h3-6,11H,7-8,16H2,1-2H3
InChIKeyXYVIXEUEQGZMCC-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.02
Rot. Bonds5

About 3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine

3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine (PubChem CID 61420445) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine
PubChem CID61420445
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Name3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine
SMILESCOc1ccc(CN(C)C(CN)C(F)(F)F)cc1
InChIInChI=1S/C12H17F3N2O/c1-17(11(7-16)12(13,14)15)8-9-3-5-10(18-2)6-4-9/h3-6,11H,7-8,16H2,1-2H3
InChIKeyXYVIXEUEQGZMCC-UHFFFAOYSA-N
XLogP2.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[(4-methoxyphenyl)methyl]-2-N,3,3-trimethylbutane-1,2-diamine
CID 61420505
2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine
CID 61420599
2-N-[(4-methoxyphenyl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine
CID 61420508
1-(furan-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 61420556
1-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 61420412
N-[(4-methoxyphenyl)methyl]-N-methyl-1-pyridin-2-ylethane-1,2-diamine
CID 61419935
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 61420601
5-methoxy-4-N-[(4-methoxyphenyl)methyl]-4-N-methylpentane-1,4-diamine
CID 103391759
3,3,3-trifluoro-2-N-methyl-2-N-(pyridin-2-ylmethyl)propane-1,2-diamine
CID 43752727
N-[(4-methoxyphenyl)methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 134794915
2-[(4-methoxyphenyl)methyl-methylamino]-2-phenylacetamide
CID 42895030
N-[(4-methoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 134791729

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine?
The IUPAC name of 3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine (CID 61420445) is 3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine.
What is the SMILES notation for 3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine?
The canonical SMILES for 3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine is COc1ccc(CN(C)C(CN)C(F)(F)F)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine?
The InChIKey is XYVIXEUEQGZMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-17(11(7-16)12(13,14)15)8-9-3-5-10(18-2)6-4-9/h3-6,11H,7-8,16H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine?
3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine has a molecular weight of 262.27 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-N-[(4-methoxyphenyl)methyl]-2-N-methylpropane-1,2-diamine is sourced from PubChem (CID 61420445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).