(1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine

C12H15BrF3NO2 — CID 66510411

IUPAC(1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine
SMILESCCOc1cc([C@H](N)C(F)(F)F)cc(Br)c1OCC
InChIInChI=1S/C12H15BrF3NO2/c1-3-18-9-6-7(11(17)12(14,15)16)5-8(13)10(9)19-4-2/h5-6,11H,3-4,17H2,1-2H3/t11-/m0/s1
InChIKeyNBFHULSTAKKFEP-NSHDSACASA-N
MW342.16 g/mol
LogP3.81
Rot. Bonds5

About (1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine

(1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine (PubChem CID 66510411) has the molecular formula C12H15BrF3NO2 and a molecular weight of 342.16 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine
PubChem CID66510411
Molecular FormulaC12H15BrF3NO2
Molecular Weight342.16 g/mol
Exact Mass341.02
IUPAC Name(1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine
SMILESCCOc1cc([C@H](N)C(F)(F)F)cc(Br)c1OCC
InChIInChI=1S/C12H15BrF3NO2/c1-3-18-9-6-7(11(17)12(14,15)16)5-8(13)10(9)19-4-2/h5-6,11H,3-4,17H2,1-2H3/t11-/m0/s1
InChIKeyNBFHULSTAKKFEP-NSHDSACASA-N
XLogP3.81
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-bromo-6-methoxyphenol
CID 66512189
(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171240418
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 104657289
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-bromo-6-ethoxyphenol;hydrochloride
CID 171242179
(2R)-2-amino-2-(3-bromo-4-ethoxy-5-methoxyphenyl)acetic acid
CID 7139595
(1S)-2,2,2-trifluoro-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 66512237
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900624
1-(3-bromo-5-ethoxy-4-pentoxyphenyl)butan-2-amine
CID 63421511
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine
CID 66512660
4-[(1R)-1-amino-2-hydroxyethyl]-2-bromo-6-ethoxyphenol
CID 66516017
1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 43627287

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine?
The IUPAC name of (1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine (CID 66510411) is (1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine.
What is the SMILES notation for (1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine?
The canonical SMILES for (1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine is CCOc1cc([C@H](N)C(F)(F)F)cc(Br)c1OCC.
What is the InChIKey of (1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine?
The InChIKey is NBFHULSTAKKFEP-NSHDSACASA-N. The full InChI is InChI=1S/C12H15BrF3NO2/c1-3-18-9-6-7(11(17)12(14,15)16)5-8(13)10(9)19-4-2/h5-6,11H,3-4,17H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine?
(1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine has a molecular weight of 342.16 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4,5-diethoxyphenyl)-2,2,2-trifluoroethanamine is sourced from PubChem (CID 66510411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).