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

C12H14BrClF3NO — CID 43488085

IUPAC1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
SMILESCCNC(CC(F)(F)F)c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C12H14BrClF3NO/c1-3-18-10(6-12(15,16)17)8-4-7(14)5-9(13)11(8)19-2/h4-5,10,18H,3,6H2,1-2H3
InChIKeyQGNWIHXNRXDSST-UHFFFAOYSA-N
MW360.60 g/mol
LogP4.71
Rot. Bonds5

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

1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine (PubChem CID 43488085) has the molecular formula C12H14BrClF3NO and a molecular weight of 360.60 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
PubChem CID43488085
Molecular FormulaC12H14BrClF3NO
Molecular Weight360.60 g/mol
Exact Mass358.99
IUPAC Name1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
SMILESCCNC(CC(F)(F)F)c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C12H14BrClF3NO/c1-3-18-10(6-12(15,16)17)8-4-7(14)5-9(13)11(8)19-2/h4-5,10,18H,3,6H2,1-2H3
InChIKeyQGNWIHXNRXDSST-UHFFFAOYSA-N
XLogP4.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine (CID 43488085) is 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine is CCNC(CC(F)(F)F)c1cc(Cl)cc(Br)c1OC.
What is the InChIKey of 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
The InChIKey is QGNWIHXNRXDSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClF3NO/c1-3-18-10(6-12(15,16)17)8-4-7(14)5-9(13)11(8)19-2/h4-5,10,18H,3,6H2,1-2H3.
What are the key properties of 1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
1-(3-bromo-5-chloro-2-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine has a molecular weight of 360.60 g/mol, XLogP of 4.71, 5 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-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 43488085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).