2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine

C12H15F4NO — CID 107692637

IUPAC2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
SMILESNCCc1ccc(OCCCC(F)(F)F)c(F)c1
InChIInChI=1S/C12H15F4NO/c13-10-8-9(4-6-17)2-3-11(10)18-7-1-5-12(14,15)16/h2-3,8H,1,4-7,17H2
InChIKeyGULSTLBVVNFQHE-UHFFFAOYSA-N
MW265.25 g/mol
LogP3.05
Rot. Bonds6

About 2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine

2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine (PubChem CID 107692637) has the molecular formula C12H15F4NO and a molecular weight of 265.25 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
PubChem CID107692637
Molecular FormulaC12H15F4NO
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC Name2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
SMILESNCCc1ccc(OCCCC(F)(F)F)c(F)c1
InChIInChI=1S/C12H15F4NO/c13-10-8-9(4-6-17)2-3-11(10)18-7-1-5-12(14,15)16/h2-3,8H,1,4-7,17H2
InChIKeyGULSTLBVVNFQHE-UHFFFAOYSA-N
XLogP3.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 115517679
3-[4-(2-aminoethyl)-2-fluorophenoxy]-N,N-dimethylpropan-1-amine
CID 107692701
2-[3-fluoro-4-(2-methoxyethoxy)phenyl]ethanamine
CID 107692598
2-[3-fluoro-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanamine
CID 107692532
4-(bromomethyl)-2-fluoro-1-(3,3,3-trifluoropropoxy)benzene
CID 107691579
2-[3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 107692822
N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107689137
2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 113327213
2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 107692627
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 55205104
ethyl 6-[4-(2-aminoethyl)-2-fluorophenoxy]hexanoate
CID 107692722
3-[4-(aminomethyl)-2-fluorophenoxy]propan-1-ol
CID 43152166

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
The IUPAC name of 2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine (CID 107692637) is 2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine is NCCc1ccc(OCCCC(F)(F)F)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
The InChIKey is GULSTLBVVNFQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO/c13-10-8-9(4-6-17)2-3-11(10)18-7-1-5-12(14,15)16/h2-3,8H,1,4-7,17H2.
What are the key properties of 2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine has a molecular weight of 265.25 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine is sourced from PubChem (CID 107692637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).