1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C12H15ClF3NO2 — CID 103207413

IUPAC1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCOc1ccc(C(N)CCOCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H15ClF3NO2/c1-18-8-2-3-9(10(13)6-8)11(17)4-5-19-7-12(14,15)16/h2-3,6,11H,4-5,7,17H2,1H3
InChIKeyRIYPJUWOFLSOQJ-UHFFFAOYSA-N
MW297.70 g/mol
LogP3.32
Rot. Bonds6

About 1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103207413) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103207413
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC Name1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCOc1ccc(C(N)CCOCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H15ClF3NO2/c1-18-8-2-3-9(10(13)6-8)11(17)4-5-19-7-12(14,15)16/h2-3,6,11H,4-5,7,17H2,1H3
InChIKeyRIYPJUWOFLSOQJ-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(2-chloro-4-methoxyphenyl)propan-1-amine
CID 116937731
1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207867
3-amino-3-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 82284820
1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene
CID 103210577
2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene
CID 103210755
(2S)-2-amino-2-(2-chloro-4-methoxyphenyl)ethanol
CID 66514098
1-(2-chloro-4-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 43561856
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene
CID 103210551
N-[1-(2-chloro-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207420
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187
1-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 16790008
(3R)-3-amino-3-(2-chloro-4-methoxyphenyl)propanenitrile
CID 130644013

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103207413) is 1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is COc1ccc(C(N)CCOCC(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is RIYPJUWOFLSOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2/c1-18-8-2-3-9(10(13)6-8)11(17)4-5-19-7-12(14,15)16/h2-3,6,11H,4-5,7,17H2,1H3.
What are the key properties of 1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 297.70 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103207413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).