3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline

C15H18F3NO — CID 161422915

IUPAC3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline
SMILESC#CC(C)(C)N(CCC(F)(F)F)c1cccc(OC)c1
InChIInChI=1S/C15H18F3NO/c1-5-14(2,3)19(10-9-15(16,17)18)12-7-6-8-13(11-12)20-4/h1,6-8,11H,9-10H2,2-4H3
InChIKeyUSPICTGQUPVMRY-UHFFFAOYSA-N
MW285.31 g/mol
LogP3.87
Rot. Bonds5

About 3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline

3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline (PubChem CID 161422915) has the molecular formula C15H18F3NO and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

Compound Name3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline
PubChem CID161422915
Molecular FormulaC15H18F3NO
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC Name3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline
SMILESC#CC(C)(C)N(CCC(F)(F)F)c1cccc(OC)c1
InChIInChI=1S/C15H18F3NO/c1-5-14(2,3)19(10-9-15(16,17)18)12-7-6-8-13(11-12)20-4/h1,6-8,11H,9-10H2,2-4H3
InChIKeyUSPICTGQUPVMRY-UHFFFAOYSA-N
XLogP3.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine
CID 64552499
4-(3-methoxy-N-methylanilino)-2,2-dimethylbutanenitrile
CID 65251156
3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile
CID 4243106
N-ethyl-3-methoxy-N-methylaniline
CID 67357774
2-(3-methoxyphenoxy)-N-methyl-N-(3,3,3-trifluoropropyl)acetamide
CID 86833595
1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
3-methoxy-N,N-disilylaniline
CID 149149494
2-[3-methoxy-N-(2,2,2-trifluoroethyl)anilino]ethyl acetate
CID 70633501
3-(N-ethyl-3-methoxyanilino)propanenitrile
CID 53425340
1-N-(3-methoxyphenyl)-1-N,2-dimethylpropane-1,2-diamine
CID 62003980
1-N,1-N,4-N,4-N-tetrakis(3-methoxyphenyl)benzene-1,4-diamine
CID 22900292
N'-(3-methoxyphenyl)-N',2,2-trimethylhexane-1,6-diamine
CID 106708049

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline?
The IUPAC name of 3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline (CID 161422915) is 3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline.
What is the SMILES notation for 3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline?
The canonical SMILES for 3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline is C#CC(C)(C)N(CCC(F)(F)F)c1cccc(OC)c1.
What is the InChIKey of 3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline?
The InChIKey is USPICTGQUPVMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO/c1-5-14(2,3)19(10-9-15(16,17)18)12-7-6-8-13(11-12)20-4/h1,6-8,11H,9-10H2,2-4H3.
What are the key properties of 3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline?
3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline has a molecular weight of 285.31 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 161422915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).