2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline

C13H18F3NO — CID 62811459

IUPAC2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1cc(F)cc(F)c1F
InChIInChI=1S/C13H18F3NO/c1-8(7-13(2,3)18-4)17-11-6-9(14)5-10(15)12(11)16/h5-6,8,17H,7H2,1-4H3
InChIKeyUWSUPNNYXIIGKT-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.72
Rot. Bonds5

About 2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline

2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline (PubChem CID 62811459) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline.

Molecular Properties

Compound Name2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
PubChem CID62811459
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
SMILESCOC(C)(C)CC(C)Nc1cc(F)cc(F)c1F
InChIInChI=1S/C13H18F3NO/c1-8(7-13(2,3)18-4)17-11-6-9(14)5-10(15)12(11)16/h5-6,8,17H,7H2,1-4H3
InChIKeyUWSUPNNYXIIGKT-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 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 ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,3,5-trifluoroanilino)butanenitrile
CID 62811152
3-(2,3,5-trifluoroanilino)butanoic acid
CID 62810258
2,4-difluoro-5-[(4-methoxy-4-methylpentan-2-yl)amino]benzamide
CID 43673683
5-chloro-2,4-dimethoxy-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 43147032
2,3,5-trifluoro-N-(2-methylpropyl)aniline
CID 62811497
4-[(4-methoxy-4-methylpentan-2-yl)amino]-2,5-dimethylphenol
CID 106953814
4-methoxy-3-[(4-methoxy-4-methylpentan-2-yl)amino]benzoic acid
CID 63742469
2-(2,3,5-trifluoroanilino)acetonitrile
CID 62810613
N-(4-methoxy-4-methylpentan-2-yl)-2-(trifluoromethylsulfanyl)aniline
CID 43676612
4-[(4-methoxy-4-methylpentan-2-yl)amino]phenol
CID 43742567
2-ethyl-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 43147091
N-[1-(2,4-difluorophenyl)ethyl]-2,3,5-trifluoroaniline
CID 62810510

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The IUPAC name of 2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline (CID 62811459) is 2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline.
What is the SMILES notation for 2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The canonical SMILES for 2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline is COC(C)(C)CC(C)Nc1cc(F)cc(F)c1F.
What is the InChIKey of 2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
The InChIKey is UWSUPNNYXIIGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-8(7-13(2,3)18-4)17-11-6-9(14)5-10(15)12(11)16/h5-6,8,17H,7H2,1-4H3.
What are the key properties of 2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline?
2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline has a molecular weight of 261.29 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline is sourced from PubChem (CID 62811459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).