N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline

C13H18F3NO — CID 53417290

IUPACN-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline
SMILESCOc1ccc(NCC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-12(2,3)8-17-9-5-6-11(18-4)10(7-9)13(14,15)16/h5-7,17H,8H2,1-4H3
InChIKeyYOMQPHDBRPVMKO-UHFFFAOYSA-N
MW261.29 g/mol
LogP4.17
Rot. Bonds3

About N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline

N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline (PubChem CID 53417290) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline
PubChem CID53417290
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC NameN-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline
SMILESCOc1ccc(NCC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-12(2,3)8-17-9-5-6-11(18-4)10(7-9)13(14,15)16/h5-7,17H,8H2,1-4H3
InChIKeyYOMQPHDBRPVMKO-UHFFFAOYSA-N
XLogP4.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-N-(2-chloroethyl)-4-methoxyaniline
CID 115214568
N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117315144
3-(3-tert-butyl-4-methoxyanilino)propan-1-ol
CID 115216613
4-(3-tert-butyl-4-methoxyanilino)butan-1-ol
CID 115217345
(2S)-2-ethoxy-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylpentanamide
CID 100759967
5-chloro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pentanamide
CID 43470712
2,3,4-trifluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3778972
2-cyclopropyl-2-ethoxy-N-[4-methoxy-3-(trifluoromethyl)phenyl]propanamide
CID 133203979
4-ethoxy-1-methoxy-2-(trifluoromethyl)benzene
CID 175522284
N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 3841687
N-[4-methoxy-3-(trifluoromethyl)phenyl]-2,2,5-trimethyl-1,3-dioxane-5-carboxamide
CID 100784086
methyl 2-hydroxy-2-methyl-3-[4-methyl-3-(trifluoromethyl)anilino]propanoate
CID 104644261

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline?
The IUPAC name of N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline (CID 53417290) is N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline is COc1ccc(NCC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline?
The InChIKey is YOMQPHDBRPVMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-12(2,3)8-17-9-5-6-11(18-4)10(7-9)13(14,15)16/h5-7,17H,8H2,1-4H3.
What are the key properties of N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline?
N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline has a molecular weight of 261.29 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-methoxy-3-(trifluoromethyl)aniline is sourced from PubChem (CID 53417290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).