1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine

C12H15ClF3NO2 — CID 169028870

IUPAC1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)c(OC)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H15ClF3NO2/c1-6(17)4-7-5-8(18-2)9(12(14,15)16)10(13)11(7)19-3/h5-6H,4,17H2,1-3H3
InChIKeyNOAASUKRMLKHGC-UHFFFAOYSA-N
MW297.70 g/mol
LogP3.27
Rot. Bonds4

About 1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine

1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine (PubChem CID 169028870) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is 1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine
PubChem CID169028870
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC Name1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)c(OC)c(Cl)c1C(F)(F)F
InChIInChI=1S/C12H15ClF3NO2/c1-6(17)4-7-5-8(18-2)9(12(14,15)16)10(13)11(7)19-3/h5-6H,4,17H2,1-3H3
InChIKeyNOAASUKRMLKHGC-UHFFFAOYSA-N
XLogP3.27
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-chloro-2,5-dimethoxyphenyl)propan-2-amine
CID 169028862
1-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]propan-2-amine
CID 170143488
1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine
CID 104667037
1-(3-chloro-4,5-dimethoxy-2-propan-2-ylphenyl)propan-2-amine
CID 117432479
6-(2-aminopropyl)-2-chloro-3,4-dimethoxyphenol
CID 117366752
1-(3-chloro-5-fluoro-2-methoxyphenyl)propan-2-amine
CID 83887889
1-(3-bromo-2,4,5-trimethoxyphenyl)propan-2-amine
CID 117489390
1,3,5-trimethoxy-2,4-bis(trifluoromethyl)benzene
CID 137442942
1-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propan-2-amine
CID 117372462
1-(4,5-dimethoxy-2,3-dimethylphenyl)propan-2-amine
CID 117320597
1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492453
1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine
CID 165123589

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine?
The IUPAC name of 1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine (CID 169028870) is 1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine is COc1cc(CC(C)N)c(OC)c(Cl)c1C(F)(F)F.
What is the InChIKey of 1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine?
The InChIKey is NOAASUKRMLKHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2/c1-6(17)4-7-5-8(18-2)9(12(14,15)16)10(13)11(7)19-3/h5-6H,4,17H2,1-3H3.
What are the key properties of 1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine?
1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine has a molecular weight of 297.70 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2,5-dimethoxy-4-(trifluoromethyl)phenyl]propan-2-amine is sourced from PubChem (CID 169028870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).