1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine

C12H15ClF3NO2 — CID 104667037

IUPAC1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine
SMILESCOc1cc(Cl)cc(CC(C)N)c1OCC(F)(F)F
InChIInChI=1S/C12H15ClF3NO2/c1-7(17)3-8-4-9(13)5-10(18-2)11(8)19-6-12(14,15)16/h4-5,7H,3,6,17H2,1-2H3
InChIKeyNQQQIBPHOABFRM-UHFFFAOYSA-N
MW297.70 g/mol
LogP3.18
Rot. Bonds5

About 1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine

1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine (PubChem CID 104667037) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is 1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine
PubChem CID104667037
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC Name1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine
SMILESCOc1cc(Cl)cc(CC(C)N)c1OCC(F)(F)F
InChIInChI=1S/C12H15ClF3NO2/c1-7(17)3-8-4-9(13)5-10(18-2)11(8)19-6-12(14,15)16/h4-5,7H,3,6,17H2,1-2H3
InChIKeyNQQQIBPHOABFRM-UHFFFAOYSA-N
XLogP3.18
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 104666188
1-(5-chloro-3-methoxy-2-propoxyphenyl)propan-2-amine
CID 104666968
1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine
CID 104667028
1-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)propan-2-amine
CID 104667048
1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine
CID 104808085
1-(5-chloro-2-fluoro-3-methoxyphenyl)propan-2-amine
CID 117310356
1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine
CID 169028870
methyl 2-[2-(2-aminopropyl)-4-chloro-6-methoxyphenoxy]propanoate
CID 104667066
1-[5-chloro-3-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]propan-2-amine
CID 104666966
5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 104666332
1-[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]butan-2-amine
CID 104667098
2-[5-chloro-3-methoxy-2-(3,3,3-trifluoropropoxy)phenyl]ethanamine
CID 104666826

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine (CID 104667037) is 1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine is COc1cc(Cl)cc(CC(C)N)c1OCC(F)(F)F.
What is the InChIKey of 1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine?
The InChIKey is NQQQIBPHOABFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2/c1-7(17)3-8-4-9(13)5-10(18-2)11(8)19-6-12(14,15)16/h4-5,7H,3,6,17H2,1-2H3.
What are the key properties of 1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine?
1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine has a molecular weight of 297.70 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine is sourced from PubChem (CID 104667037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).