2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine

C13H19F2N — CID 116992235

IUPAC2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine
SMILESCC(C)CC(F)(F)c1ccc(CCN)cc1
InChIInChI=1S/C13H19F2N/c1-10(2)9-13(14,15)12-5-3-11(4-6-12)7-8-16/h3-6,10H,7-9,16H2,1-2H3
InChIKeyBQMXAHXRBNCCAY-UHFFFAOYSA-N
MW227.30 g/mol
LogP3.33
Rot. Bonds5

About 2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine

2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine (PubChem CID 116992235) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine
PubChem CID116992235
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine
SMILESCC(C)CC(F)(F)c1ccc(CCN)cc1
InChIInChI=1S/C13H19F2N/c1-10(2)9-13(14,15)12-5-3-11(4-6-12)7-8-16/h3-6,10H,7-9,16H2,1-2H3
InChIKeyBQMXAHXRBNCCAY-UHFFFAOYSA-N
XLogP3.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine?
The IUPAC name of 2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine (CID 116992235) is 2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine?
The canonical SMILES for 2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine is CC(C)CC(F)(F)c1ccc(CCN)cc1.
What is the InChIKey of 2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine?
The InChIKey is BQMXAHXRBNCCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N/c1-10(2)9-13(14,15)12-5-3-11(4-6-12)7-8-16/h3-6,10H,7-9,16H2,1-2H3.
What are the key properties of 2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine?
2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine has a molecular weight of 227.30 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoro-3-methylbutyl)phenyl]ethanamine is sourced from PubChem (CID 116992235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).