1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine

C11H12BrClF3NO — CID 43488045

IUPAC1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine
SMILESCCNC(c1cc(Cl)cc(Br)c1OC)C(F)(F)F
InChIInChI=1S/C11H12BrClF3NO/c1-3-17-10(11(14,15)16)7-4-6(13)5-8(12)9(7)18-2/h4-5,10,17H,3H2,1-2H3
InChIKeyRTWKRTVOWVTENJ-UHFFFAOYSA-N
MW346.57 g/mol
LogP4.32
Rot. Bonds4

About 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine

1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine (PubChem CID 43488045) has the molecular formula C11H12BrClF3NO and a molecular weight of 346.57 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine
PubChem CID43488045
Molecular FormulaC11H12BrClF3NO
Molecular Weight346.57 g/mol
Exact Mass344.97
IUPAC Name1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine
SMILESCCNC(c1cc(Cl)cc(Br)c1OC)C(F)(F)F
InChIInChI=1S/C11H12BrClF3NO/c1-3-17-10(11(14,15)16)7-4-6(13)5-8(12)9(7)18-2/h4-5,10,17H,3H2,1-2H3
InChIKeyRTWKRTVOWVTENJ-UHFFFAOYSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-Bromo-7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
CID 165942560
N-(5-bromo-2-methoxybenzyl)-2-(3-chlorophenyl)ethanamine
CID 2162697
1-(1-Azidoethyl)-3-bromo-5-chloro-4-fluoro-2-methoxybenzene
CID 86666915
1-(3-Bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine
CID 86666916
2-(3-Bromo-5-chloro-4-fluoro-2-methoxyphenyl)ethanamine
CID 88540543
1-[3-bromo-5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 28339039
1-[3-bromo-5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 28339067
1-[3-bromo-5-chloro-2-[2-(4-fluorophenoxy)ethoxy]phenyl]-N-methylmethanamine
CID 28339428
(1R)-1-[2-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]ethanamine
CID 28417569
(1S)-1-[2-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]ethanamine
CID 28417571
(1R)-1-[2-(2-bromo-4-chlorophenoxy)-6-fluorophenyl]ethanamine
CID 28417577
(1S)-1-[2-(2-bromo-4-chlorophenoxy)-6-fluorophenyl]ethanamine
CID 28417580

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine?
The IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine (CID 43488045) is 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine.
What is the SMILES notation for 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine?
The canonical SMILES for 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine is CCNC(c1cc(Cl)cc(Br)c1OC)C(F)(F)F.
What is the InChIKey of 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine?
The InChIKey is RTWKRTVOWVTENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClF3NO/c1-3-17-10(11(14,15)16)7-4-6(13)5-8(12)9(7)18-2/h4-5,10,17H,3H2,1-2H3.
What are the key properties of 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine?
1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine has a molecular weight of 346.57 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-2,2,2-trifluoroethanamine is sourced from PubChem (CID 43488045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).