1-(3-bromo-5-chloro-2-methoxyphenyl)-3,3,3-trifluoro-N-methylpropan-1-amine

C11H12BrClF3NO — CID 43480347

IUPAC1-(3-bromo-5-chloro-2-methoxyphenyl)-3,3,3-trifluoro-N-methylpropan-1-amine
SMILESCNC(CC(F)(F)F)c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C11H12BrClF3NO/c1-17-9(5-11(14,15)16)7-3-6(13)4-8(12)10(7)18-2/h3-4,9,17H,5H2,1-2H3
InChIKeyQJNCBFKUMDPZPC-UHFFFAOYSA-N
MW346.57 g/mol
LogP4.32
Rot. Bonds4

About 1-(3-bromo-5-chloro-2-methoxyphenyl)-3,3,3-trifluoro-N-methylpropan-1-amine

1-(3-bromo-5-chloro-2-methoxyphenyl)-3,3,3-trifluoro-N-methylpropan-1-amine (PubChem CID 43480347) 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)-3,3,3-trifluoro-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-2-methoxyphenyl)-3,3,3-trifluoro-N-methylpropan-1-amine
PubChem CID43480347
Molecular FormulaC11H12BrClF3NO
Molecular Weight346.57 g/mol
Exact Mass344.97
IUPAC Name1-(3-bromo-5-chloro-2-methoxyphenyl)-3,3,3-trifluoro-N-methylpropan-1-amine
SMILESCNC(CC(F)(F)F)c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C11H12BrClF3NO/c1-17-9(5-11(14,15)16)7-3-6(13)4-8(12)10(7)18-2/h3-4,9,17H,5H2,1-2H3
InChIKeyQJNCBFKUMDPZPC-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)-3,3,3-trifluoro-N-methylpropan-1-amine?
The IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)-3,3,3-trifluoro-N-methylpropan-1-amine (CID 43480347) is 1-(3-bromo-5-chloro-2-methoxyphenyl)-3,3,3-trifluoro-N-methylpropan-1-amine.
What is the SMILES notation for 1-(3-bromo-5-chloro-2-methoxyphenyl)-3,3,3-trifluoro-N-methylpropan-1-amine?
The canonical SMILES for 1-(3-bromo-5-chloro-2-methoxyphenyl)-3,3,3-trifluoro-N-methylpropan-1-amine is CNC(CC(F)(F)F)c1cc(Cl)cc(Br)c1OC.
What is the InChIKey of 1-(3-bromo-5-chloro-2-methoxyphenyl)-3,3,3-trifluoro-N-methylpropan-1-amine?
The InChIKey is QJNCBFKUMDPZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClF3NO/c1-17-9(5-11(14,15)16)7-3-6(13)4-8(12)10(7)18-2/h3-4,9,17H,5H2,1-2H3.
What are the key properties of 1-(3-bromo-5-chloro-2-methoxyphenyl)-3,3,3-trifluoro-N-methylpropan-1-amine?
1-(3-bromo-5-chloro-2-methoxyphenyl)-3,3,3-trifluoro-N-methylpropan-1-amine 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)-3,3,3-trifluoro-N-methylpropan-1-amine is sourced from PubChem (CID 43480347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).