2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine

C13H19F3N2O — CID 83002196

IUPAC2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
SMILESCC(C)Oc1cc(NCCCC(F)(F)F)ccc1N
InChIInChI=1S/C13H19F3N2O/c1-9(2)19-12-8-10(4-5-11(12)17)18-7-3-6-13(14,15)16/h4-5,8-9,18H,3,6-7,17H2,1-2H3
InChIKeyLAWRNKUGBQTMGU-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.81
Rot. Bonds6

About 2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine

2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine (PubChem CID 83002196) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
PubChem CID83002196
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
SMILESCC(C)Oc1cc(NCCCC(F)(F)F)ccc1N
InChIInChI=1S/C13H19F3N2O/c1-9(2)19-12-8-10(4-5-11(12)17)18-7-3-6-13(14,15)16/h4-5,8-9,18H,3,6-7,17H2,1-2H3
InChIKeyLAWRNKUGBQTMGU-UHFFFAOYSA-N
XLogP3.81
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(2-methoxy-2-methylpropyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 113449895
4-N-(2-methoxypropyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 102694533
3-(4-amino-3-propan-2-yloxyanilino)-2-methylpropane-1,2-diol
CID 83002120
4-N-(2-but-3-enoxyethyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 106394354
3-(4-amino-3-propan-2-yloxyanilino)-3-methylpentan-1-ol
CID 106167028
2-amino-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 115521848
1-(4-amino-3-propan-2-yloxyanilino)-4-methylpentan-2-ol
CID 107151111
4-N-[(2,5-difluorophenyl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83005121
4-N-(2,6-difluoro-3-methylphenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83005350
4-N-[(5-ethylthiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 106007357
4-N-[(2-methylphenyl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002662
4-amino-3-propan-2-yloxyphenol
CID 69025591

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine?
The IUPAC name of 2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine (CID 83002196) is 2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine.
What is the SMILES notation for 2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine?
The canonical SMILES for 2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine is CC(C)Oc1cc(NCCCC(F)(F)F)ccc1N.
What is the InChIKey of 2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine?
The InChIKey is LAWRNKUGBQTMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-9(2)19-12-8-10(4-5-11(12)17)18-7-3-6-13(14,15)16/h4-5,8-9,18H,3,6-7,17H2,1-2H3.
What are the key properties of 2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine?
2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine has a molecular weight of 276.30 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-4-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine is sourced from PubChem (CID 83002196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).