(1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine

C12H15F4NO — CID 82788790

IUPAC(1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine
SMILESC[C@H](N)c1c(F)cccc1OCCCC(F)(F)F
InChIInChI=1S/C12H15F4NO/c1-8(17)11-9(13)4-2-5-10(11)18-7-3-6-12(14,15)16/h2,4-5,8H,3,6-7,17H2,1H3/t8-/m0/s1
InChIKeyMXEJQKRWMBUXIA-QMMMGPOBSA-N
MW265.25 g/mol
LogP3.57
Rot. Bonds5

About (1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine

(1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine (PubChem CID 82788790) has the molecular formula C12H15F4NO and a molecular weight of 265.25 g/mol. Its IUPAC name is (1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine
PubChem CID82788790
Molecular FormulaC12H15F4NO
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC Name(1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine
SMILESC[C@H](N)c1c(F)cccc1OCCCC(F)(F)F
InChIInChI=1S/C12H15F4NO/c1-8(17)11-9(13)4-2-5-10(11)18-7-3-6-12(14,15)16/h2,4-5,8H,3,6-7,17H2,1H3/t8-/m0/s1
InChIKeyMXEJQKRWMBUXIA-QMMMGPOBSA-N
XLogP3.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.57
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

N-ethyl-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 82788452
(1S)-1-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]ethanamine
CID 78938210
N-[1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethyl]propan-1-amine
CID 82782468
(1S)-1-[2-fluoro-6-(3-phenylpropoxy)phenyl]ethanamine
CID 78938385
(1S)-1-[2-fluoro-6-(3-pyridin-4-ylpropoxy)phenyl]ethanamine
CID 29006428
1-[2-fluoro-6-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 63935120
(1R)-1-[2-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)phenyl]ethanamine
CID 102722399
1-[2-fluoro-6-[(2-methylpropan-2-yl)oxy]phenyl]ethanamine
CID 43128559
2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene
CID 107661943
(1S)-1-[2-fluoro-6-(2-methylpentoxy)phenyl]ethanamine
CID 103284039
(1S)-1-[2-[(4-bromophenyl)methoxy]-6-fluorophenyl]ethanamine
CID 82823809
1-[2-[(3-bromophenyl)methoxy]-6-fluorophenyl]ethanamine
CID 82823693

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine (CID 82788790) is (1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine is C[C@H](N)c1c(F)cccc1OCCCC(F)(F)F.
What is the InChIKey of (1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
The InChIKey is MXEJQKRWMBUXIA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15F4NO/c1-8(17)11-9(13)4-2-5-10(11)18-7-3-6-12(14,15)16/h2,4-5,8H,3,6-7,17H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine?
(1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine has a molecular weight of 265.25 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine is sourced from PubChem (CID 82788790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).