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

C11H14F3NO — CID 116501289

IUPAC3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline
SMILESCOCC(C)CNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H14F3NO/c1-7(6-16-2)5-15-8-3-9(12)11(14)10(13)4-8/h3-4,7,15H,5-6H2,1-2H3
InChIKeyAFPCKBFDSAXRFX-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.80
Rot. Bonds5

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

3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline (PubChem CID 116501289) has the molecular formula C11H14F3NO and a molecular weight of 233.23 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline.

Molecular Properties

Compound Name3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline
PubChem CID116501289
Molecular FormulaC11H14F3NO
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC Name3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline
SMILESCOCC(C)CNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H14F3NO/c1-7(6-16-2)5-15-8-3-9(12)11(14)10(13)4-8/h3-4,7,15H,5-6H2,1-2H3
InChIKeyAFPCKBFDSAXRFX-UHFFFAOYSA-N
XLogP2.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trifluoro-N-(2-methylpropyl)aniline
CID 62809579
3,4,5-trifluoro-N-(2-methoxyethyl)aniline
CID 62811343
3,4,5-trimethoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116500691
3-bromo-N-(3-methoxy-2-methylpropyl)-5-methylaniline
CID 102673341
3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline
CID 116501176
3,4,5-trifluoro-N-(2-propan-2-yloxyethyl)aniline
CID 62809594
4-fluoro-1-N-(3-methoxy-2-methylpropyl)-5-methylbenzene-1,2-diamine
CID 103590251
N-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline
CID 116500690
3-iodo-N-(3-methoxy-2-methylpropyl)aniline
CID 116500847
3-N-(3-methoxy-2-methylpropyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80816486
tert-butyl N-[2-fluoro-5-[(3-methoxy-2-methylpropyl)amino]phenyl]carbamate
CID 107240693
3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116501354

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline?
The IUPAC name of 3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline (CID 116501289) is 3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline.
What is the SMILES notation for 3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline?
The canonical SMILES for 3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline is COCC(C)CNc1cc(F)c(F)c(F)c1.
What is the InChIKey of 3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline?
The InChIKey is AFPCKBFDSAXRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO/c1-7(6-16-2)5-15-8-3-9(12)11(14)10(13)4-8/h3-4,7,15H,5-6H2,1-2H3.
What are the key properties of 3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline?
3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline has a molecular weight of 233.23 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline is sourced from PubChem (CID 116501289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).