1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C13H17ClF3NO — CID 103207867

IUPAC1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCc1cc(Cl)c(C(N)CCOCC(F)(F)F)cc1C
InChIInChI=1S/C13H17ClF3NO/c1-8-5-10(11(14)6-9(8)2)12(18)3-4-19-7-13(15,16)17/h5-6,12H,3-4,7,18H2,1-2H3
InChIKeyYPYHAIHEWMXWLJ-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.93
Rot. Bonds5

About 1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103207867) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is 1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103207867
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Name1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCc1cc(Cl)c(C(N)CCOCC(F)(F)F)cc1C
InChIInChI=1S/C13H17ClF3NO/c1-8-5-10(11(14)6-9(8)2)12(18)3-4-19-7-13(15,16)17/h5-6,12H,3-4,7,18H2,1-2H3
InChIKeyYPYHAIHEWMXWLJ-UHFFFAOYSA-N
XLogP3.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207413
1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147960
1-(2,3-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 107513932
1-(2,3,5,6-tetramethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207056
1-(4-bromo-2,5-difluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207612
1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148107
1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207108
1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147983
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene
CID 103210607
1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine
CID 102758716
5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene
CID 103211169
2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene
CID 103211396

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103207867) is 1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is Cc1cc(Cl)c(C(N)CCOCC(F)(F)F)cc1C.
What is the InChIKey of 1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is YPYHAIHEWMXWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO/c1-8-5-10(11(14)6-9(8)2)12(18)3-4-19-7-13(15,16)17/h5-6,12H,3-4,7,18H2,1-2H3.
What are the key properties of 1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 295.73 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103207867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).