4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine

C11H15F3N2O — CID 115515270

IUPAC4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
SMILESCOc1ccc(N)c(NCCCC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O/c1-17-8-3-4-9(15)10(7-8)16-6-2-5-11(12,13)14/h3-4,7,16H,2,5-6,15H2,1H3
InChIKeyVPRDCYQJZUZZHS-UHFFFAOYSA-N
MW248.25 g/mol
LogP3.03
Rot. Bonds5

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

4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine (PubChem CID 115515270) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
PubChem CID115515270
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
SMILESCOc1ccc(N)c(NCCCC(F)(F)F)c1
InChIInChI=1S/C11H15F3N2O/c1-17-8-3-4-9(15)10(7-8)16-6-2-5-11(12,13)14/h3-4,7,16H,2,5-6,15H2,1H3
InChIKeyVPRDCYQJZUZZHS-UHFFFAOYSA-N
XLogP3.03
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 53.03
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'}

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Related Compounds

4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515448
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
2-amino-5-methoxy-N-(4,4,4-trifluorobutyl)benzamide
CID 115514769
4-methoxy-2-N-(2,2,3,3-tetrafluoropropyl)benzene-1,2-diamine
CID 106290004
4-methoxy-2-(4,4,4-trifluorobutoxy)aniline
CID 82788711
2-N-(2-ethylsulfonylethyl)-4-methoxybenzene-1,2-diamine
CID 114110496
2-N-(2,2-dimethylbutyl)-4-methoxybenzene-1,2-diamine
CID 103460178
1-(2-amino-5-methoxyanilino)-4-methoxy-2-methylbutan-2-ol
CID 106250963
4-amino-N,N-dimethyl-3-(4,4,4-trifluorobutylamino)benzamide
CID 115515375
2-(2-amino-5-methoxyanilino)ethyl carbamate
CID 83202729
2-(2-amino-5-methoxyanilino)ethylurea
CID 83116899
6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 115515255

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine?
The IUPAC name of 4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine (CID 115515270) is 4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine?
The canonical SMILES for 4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine is COc1ccc(N)c(NCCCC(F)(F)F)c1.
What is the InChIKey of 4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine?
The InChIKey is VPRDCYQJZUZZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-17-8-3-4-9(15)10(7-8)16-6-2-5-11(12,13)14/h3-4,7,16H,2,5-6,15H2,1H3.
What are the key properties of 4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine?
4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine has a molecular weight of 248.25 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine is sourced from PubChem (CID 115515270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).