1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine

C11H17FN2O — CID 107258668

IUPAC1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(NC(C)(C)C)c(F)cc1N
InChIInChI=1S/C11H17FN2O/c1-11(2,3)14-9-6-10(15-4)8(13)5-7(9)12/h5-6,14H,13H2,1-4H3
InChIKeyYRCSRFHURQOHGZ-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.63
Rot. Bonds2

About 1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine

1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine (PubChem CID 107258668) has the molecular formula C11H17FN2O and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine
PubChem CID107258668
Molecular FormulaC11H17FN2O
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine
SMILESCOc1cc(NC(C)(C)C)c(F)cc1N
InChIInChI=1S/C11H17FN2O/c1-11(2,3)14-9-6-10(15-4)8(13)5-7(9)12/h5-6,14H,13H2,1-4H3
InChIKeyYRCSRFHURQOHGZ-UHFFFAOYSA-N
XLogP2.63
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-tert-butyl-2-fluoro-5-methoxybenzene-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

2-fluoro-5-methoxy-1-N-(2,3,5,6-tetrafluorophenyl)benzene-1,4-diamine
CID 107643379
2-(4-amino-2-fluoro-5-methoxyanilino)-N-tert-butylacetamide
CID 107259478
2-fluoro-5-methoxy-1-N-(2,2,3,3-tetrafluoropropyl)benzene-1,4-diamine
CID 106290037
2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258755
4-(4-amino-2-fluoro-5-methoxyanilino)butan-2-ol
CID 107259327
1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258625
2-fluoro-1-N-[(4-fluorophenyl)methyl]-5-methoxybenzene-1,4-diamine
CID 107258646
1-(4-amino-2-fluoro-5-methoxyanilino)-2,4-dimethylpentan-2-ol
CID 107259384
1-N-[(4-chlorophenyl)methyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258604
2-fluoro-5-methoxy-1-N-[(2-methoxyphenyl)methyl]benzene-1,4-diamine
CID 107258624
1-N-(3,5-dichlorophenyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258702
1-N-[2-[cyclopropyl(methyl)amino]ethyl]-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259201

Frequently Asked Questions

What is the IUPAC name of 1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine?
The IUPAC name of 1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine (CID 107258668) is 1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine.
What is the SMILES notation for 1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine?
The canonical SMILES for 1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine is COc1cc(NC(C)(C)C)c(F)cc1N.
What is the InChIKey of 1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine?
The InChIKey is YRCSRFHURQOHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O/c1-11(2,3)14-9-6-10(15-4)8(13)5-7(9)12/h5-6,14H,13H2,1-4H3.
What are the key properties of 1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine?
1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine has a molecular weight of 212.27 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-tert-butyl-2-fluoro-5-methoxybenzene-1,4-diamine is sourced from PubChem (CID 107258668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).