1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine

C14H19F3N2O — CID 83026930

IUPAC1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCC1(C)CC(Nc2ccc(N)cc2C(F)(F)F)CCO1
InChIInChI=1S/C14H19F3N2O/c1-13(2)8-10(5-6-20-13)19-12-4-3-9(18)7-11(12)14(15,16)17/h3-4,7,10,19H,5-6,8,18H2,1-2H3
InChIKeySYYSJWMCRGHSQB-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.66
Rot. Bonds2

About 1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine

1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 83026930) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID83026930
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCC1(C)CC(Nc2ccc(N)cc2C(F)(F)F)CCO1
InChIInChI=1S/C14H19F3N2O/c1-13(2)8-10(5-6-20-13)19-12-4-3-9(18)7-11(12)14(15,16)17/h3-4,7,10,19H,5-6,8,18H2,1-2H3
InChIKeySYYSJWMCRGHSQB-UHFFFAOYSA-N
XLogP3.66
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Morpholin-4-yl)-2-(trifluoromethyl)aniline
CID 822225
Icmt-IN-17
CID 53388038
4-(4-Methoxypiperidin-1-yl)-3-(trifluoromethyl)aniline
CID 50989293
N-[4-(4-methoxypiperidin-1-yl)-3-(trifluoromethyl)phenyl]propanamide
CID 53565377
4-Morpholino-3-(trifluoromethyl)aniline
CID 2771329
3-methyl-N1-(oxan-4-yl)benzene-1,4-diamine
CID 43609784
4-((2R,6S)-2,6-dimethylmorpholin-4-yl)-3-(trifluoromethyl)aniline
CID 51890159
1-[4-Amino-2-(trifluoromethyl)anilino]propan-2-ol
CID 14473051
3-[4-Amino-2-(trifluoromethyl)anilino]propan-1-ol
CID 14473052
1-N-butan-2-yl-2-(trifluoromethyl)benzene-1,4-diamine
CID 14793680
1-N-(2-methoxyethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 14793684
2-Amino-1-(tetrahydropyran-4-yl)amino-4-trifluoromethylbenzene
CID 18509786

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 83026930) is 1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine is CC1(C)CC(Nc2ccc(N)cc2C(F)(F)F)CCO1.
What is the InChIKey of 1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is SYYSJWMCRGHSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-13(2)8-10(5-6-20-13)19-12-4-3-9(18)7-11(12)14(15,16)17/h3-4,7,10,19H,5-6,8,18H2,1-2H3.
What are the key properties of 1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 288.31 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,2-dimethyloxan-4-yl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 83026930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).