4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine

C12H19FN2 — CID 115124017

IUPAC4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine
SMILESCCC(C)(C)CNc1ccc(N)c(F)c1
InChIInChI=1S/C12H19FN2/c1-4-12(2,3)8-15-9-5-6-11(14)10(13)7-9/h5-7,15H,4,8,14H2,1-3H3
InChIKeyFEDSAYSIXAVZOP-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.26
Rot. Bonds4

About 4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine

4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine (PubChem CID 115124017) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine
PubChem CID115124017
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine
SMILESCCC(C)(C)CNc1ccc(N)c(F)c1
InChIInChI=1S/C12H19FN2/c1-4-12(2,3)8-15-9-5-6-11(14)10(13)7-9/h5-7,15H,4,8,14H2,1-3H3
InChIKeyFEDSAYSIXAVZOP-UHFFFAOYSA-N
XLogP3.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine?
The IUPAC name of 4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine (CID 115124017) is 4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine.
What is the SMILES notation for 4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine?
The canonical SMILES for 4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine is CCC(C)(C)CNc1ccc(N)c(F)c1.
What is the InChIKey of 4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine?
The InChIKey is FEDSAYSIXAVZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2/c1-4-12(2,3)8-15-9-5-6-11(14)10(13)7-9/h5-7,15H,4,8,14H2,1-3H3.
What are the key properties of 4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine?
4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine has a molecular weight of 210.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-dimethylbutyl)-2-fluorobenzene-1,4-diamine is sourced from PubChem (CID 115124017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).