(1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine

C11H12BrF4NO — CID 114069400

IUPAC(1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(OCC(F)(F)C(F)F)cc1Br
InChIInChI=1S/C11H12BrF4NO/c1-6(17)8-3-2-7(4-9(8)12)18-5-11(15,16)10(13)14/h2-4,6,10H,5,17H2,1H3/t6-/m1/s1
InChIKeyXRGDBXUWADECJA-ZCFIWIBFSA-N
MW330.12 g/mol
LogP3.75
Rot. Bonds5

About (1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine

(1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine (PubChem CID 114069400) has the molecular formula C11H12BrF4NO and a molecular weight of 330.12 g/mol. Its IUPAC name is (1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine
PubChem CID114069400
Molecular FormulaC11H12BrF4NO
Molecular Weight330.12 g/mol
Exact Mass329.00
IUPAC Name(1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(OCC(F)(F)C(F)F)cc1Br
InChIInChI=1S/C11H12BrF4NO/c1-6(17)8-3-2-7(4-9(8)12)18-5-11(15,16)10(13)14/h2-4,6,10H,5,17H2,1H3/t6-/m1/s1
InChIKeyXRGDBXUWADECJA-ZCFIWIBFSA-N
XLogP3.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-methoxy-1-(2,2,3,3-tetrafluoropropoxy)benzene
CID 176513361
1-(2-bromo-4-methoxyphenyl)ethanamine;hydrochloride
CID 122360281
(1R)-1-[5-fluoro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine
CID 29004893
(1S)-1-[2-bromo-4-[2-(diethylamino)ethoxy]phenyl]ethanamine
CID 114069423
(1R)-1-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]propan-1-amine
CID 29004969
(1S)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethanamine
CID 131172048
[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methanamine
CID 29004952
1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene
CID 86068630
4-(2,2,3,3-tetrafluoropropoxy)benzene-1,2-dicarbonitrile
CID 4197247
1-[2-bromo-4-(2-bromophenoxy)phenyl]ethanamine
CID 114069332
1-(2-bromo-4-methoxyphenyl)-2-methylbutan-1-amine
CID 60786291
1-[2-bromo-5-(2-methylpropoxy)phenyl]ethanamine
CID 83988813

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine?
The IUPAC name of (1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine (CID 114069400) is (1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine is C[C@@H](N)c1ccc(OCC(F)(F)C(F)F)cc1Br.
What is the InChIKey of (1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine?
The InChIKey is XRGDBXUWADECJA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H12BrF4NO/c1-6(17)8-3-2-7(4-9(8)12)18-5-11(15,16)10(13)14/h2-4,6,10H,5,17H2,1H3/t6-/m1/s1.
What are the key properties of (1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine?
(1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine has a molecular weight of 330.12 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-bromo-4-(2,2,3,3-tetrafluoropropoxy)phenyl]ethanamine is sourced from PubChem (CID 114069400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).