2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine

C12H19FN2 — CID 106327984

IUPAC2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine
SMILESCCC(C)(CC)Nc1ccc(N)cc1F
InChIInChI=1S/C12H19FN2/c1-4-12(3,5-2)15-11-7-6-9(14)8-10(11)13/h6-8,15H,4-5,14H2,1-3H3
InChIKeyJKWCLDQCXCUSDK-UHFFFAOYSA-N
MW210.30 g/mol
LogP3.40
Rot. Bonds4

About 2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine

2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine (PubChem CID 106327984) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine
PubChem CID106327984
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine
SMILESCCC(C)(CC)Nc1ccc(N)cc1F
InChIInChI=1S/C12H19FN2/c1-4-12(3,5-2)15-11-7-6-9(14)8-10(11)13/h6-8,15H,4-5,14H2,1-3H3
InChIKeyJKWCLDQCXCUSDK-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
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 2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine?
The IUPAC name of 2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine (CID 106327984) is 2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine?
The canonical SMILES for 2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine is CCC(C)(CC)Nc1ccc(N)cc1F.
What is the InChIKey of 2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine?
The InChIKey is JKWCLDQCXCUSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2/c1-4-12(3,5-2)15-11-7-6-9(14)8-10(11)13/h6-8,15H,4-5,14H2,1-3H3.
What are the key properties of 2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine?
2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine has a molecular weight of 210.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-N-(3-methylpentan-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 106327984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).