1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine

C14H19F3N2O — CID 61431772

IUPAC1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(CC1CCCCO1)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O/c1-19(9-11-4-2-3-7-20-11)13-6-5-10(18)8-12(13)14(15,16)17/h5-6,8,11H,2-4,7,9,18H2,1H3
InChIKeyUNGZOIIJJZWWFS-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.29
Rot. Bonds3

About 1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine

1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 61431772) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID61431772
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(CC1CCCCO1)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H19F3N2O/c1-19(9-11-4-2-3-7-20-11)13-6-5-10(18)8-12(13)14(15,16)17/h5-6,8,11H,2-4,7,9,18H2,1H3
InChIKeyUNGZOIIJJZWWFS-UHFFFAOYSA-N
XLogP3.29
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81116723
3-N,4-dimethyl-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
CID 55091165
5-amino-2-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 61431148
4-(bromomethyl)-N-methyl-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 107081236
2-N-methyl-2-N-(oxan-2-ylmethyl)benzene-1,2-diamine
CID 61431770
4-fluoro-1-N-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 61431331
1-N-cycloheptyl-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 63402832
4-(bromomethyl)-N-methyl-N-(oxan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 107081247
4-(2-aminoethyl)-2-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 81165783
1-[3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]phenyl]ethanol
CID 61432196
4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 94198194
2-bromo-3-fluoro-4-[methyl(oxan-2-ylmethyl)amino]benzonitrile
CID 107533332

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 61431772) is 1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine is CN(CC1CCCCO1)c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is UNGZOIIJJZWWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-19(9-11-4-2-3-7-20-11)13-6-5-10(18)8-12(13)14(15,16)17/h5-6,8,11H,2-4,7,9,18H2,1H3.
What are the key properties of 1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 288.31 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(oxan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 61431772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).