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

C13H18F3NO — CID 103147960

IUPAC1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCc1ccc(C)c(C(N)CCOCC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-9-3-4-10(2)11(7-9)12(17)5-6-18-8-13(14,15)16/h3-4,7,12H,5-6,8,17H2,1-2H3
InChIKeyHMVCWYOZXKOHRP-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.27
Rot. Bonds5

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

1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103147960) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103147960
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCc1ccc(C)c(C(N)CCOCC(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-9-3-4-10(2)11(7-9)12(17)5-6-18-8-13(14,15)16/h3-4,7,12H,5-6,8,17H2,1-2H3
InChIKeyHMVCWYOZXKOHRP-UHFFFAOYSA-N
XLogP3.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.27
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

2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene
CID 103210607
1-(2,3-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 107513932
1-(2-chloro-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207867
1-(2,5-dimethylphenyl)propane-1,3-diamine
CID 116932732
1-(2,3,5,6-tetramethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207056
1-(2,5-dimethylphenyl)-4-methylpentan-1-amine
CID 43100717
(4R)-4-amino-4-(2,5-dimethylphenyl)butan-1-ol
CID 55265559
1-(2,4-dimethylphenyl)-3-propoxypropan-1-amine
CID 105145254
2,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54962118
1-(5-bromo-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147983
1-[2-methyl-4-(trifluoromethyl)phenyl]-3-propoxypropan-1-amine
CID 102758716
(1R)-1-[4-methyl-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 63639457

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103147960) is 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is Cc1ccc(C)c(C(N)CCOCC(F)(F)F)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is HMVCWYOZXKOHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-9-3-4-10(2)11(7-9)12(17)5-6-18-8-13(14,15)16/h3-4,7,12H,5-6,8,17H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 261.29 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103147960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).