2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine

C12H15ClF3NO2 — CID 104666826

IUPAC2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
SMILESCOc1cc(Cl)cc(CCN)c1OCCC(F)(F)F
InChIInChI=1S/C12H15ClF3NO2/c1-18-10-7-9(13)6-8(2-4-17)11(10)19-5-3-12(14,15)16/h6-7H,2-5,17H2,1H3
InChIKeyASNSCHDTRMJNJS-UHFFFAOYSA-N
MW297.70 g/mol
LogP3.18
Rot. Bonds6

About 2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine

2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine (PubChem CID 104666826) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is 2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
PubChem CID104666826
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC Name2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
SMILESCOc1cc(Cl)cc(CCN)c1OCCC(F)(F)F
InChIInChI=1S/C12H15ClF3NO2/c1-18-10-7-9(13)6-8(2-4-17)11(10)19-5-3-12(14,15)16/h6-7H,2-5,17H2,1H3
InChIKeyASNSCHDTRMJNJS-UHFFFAOYSA-N
XLogP3.18
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-chloro-2-(2-ethoxyethoxy)-3-methoxyphenyl]ethanamine
CID 104666878
2-[3,5-dimethoxy-4-(3,3,3-trifluoropropoxy)phenyl]ethanamine;hydrochloride
CID 175787440
2-[5-chloro-3-methoxy-2-[2-(3-methoxypropoxy)ethoxy]phenyl]ethanamine
CID 103181909
2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine
CID 113438911
2-[5-chloro-3-methoxy-2-(3-methylbut-2-enoxy)phenyl]ethanamine
CID 104666763
[5-chloro-3-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methanamine
CID 116615218
4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 104664012
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-methyl-N-propan-2-ylacetamide
CID 104666718
[5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol
CID 113438836
5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 104666332
butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate
CID 104666722
5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 104666188

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine?
The IUPAC name of 2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine (CID 104666826) is 2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine?
The canonical SMILES for 2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine is COc1cc(Cl)cc(CCN)c1OCCC(F)(F)F.
What is the InChIKey of 2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine?
The InChIKey is ASNSCHDTRMJNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2/c1-18-10-7-9(13)6-8(2-4-17)11(10)19-5-3-12(14,15)16/h6-7H,2-5,17H2,1H3.
What are the key properties of 2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine?
2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine has a molecular weight of 297.70 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine is sourced from PubChem (CID 104666826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).