2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine

C13H20FN — CID 112567003

IUPAC2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine
SMILESCc1ccc(C(F)(CN)C(C)C)cc1C
InChIInChI=1S/C13H20FN/c1-9(2)13(14,8-15)12-6-5-10(3)11(4)7-12/h5-7,9H,8,15H2,1-4H3
InChIKeyIIHGIIMYOBOEKX-UHFFFAOYSA-N
MW209.31 g/mol
LogP3.08
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine

2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine (PubChem CID 112567003) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine
PubChem CID112567003
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine
SMILESCc1ccc(C(F)(CN)C(C)C)cc1C
InChIInChI=1S/C13H20FN/c1-9(2)13(14,8-15)12-6-5-10(3)11(4)7-12/h5-7,9H,8,15H2,1-4H3
InChIKeyIIHGIIMYOBOEKX-UHFFFAOYSA-N
XLogP3.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2-Methylbenzylamine
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2-[4-(Trifluoromethyl)phenyl]ethan-1-amine
CID 1988106
2,5-Dimethylbenzeneethanamine
CID 211415
2-(Trifluoromethyl)phenethylamine
CID 69883
Abieta-8,11,13-trien-18-amine
CID 106831
2-(3-Methylphenyl)ethan-1-amine
CID 410085
(R)-(+)-beta-Methylphenethylamine
CID 1547949

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine?
The IUPAC name of 2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine (CID 112567003) is 2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine?
The canonical SMILES for 2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine is Cc1ccc(C(F)(CN)C(C)C)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine?
The InChIKey is IIHGIIMYOBOEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN/c1-9(2)13(14,8-15)12-6-5-10(3)11(4)7-12/h5-7,9H,8,15H2,1-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine?
2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine has a molecular weight of 209.31 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-2-fluoro-3-methylbutan-1-amine is sourced from PubChem (CID 112567003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).