N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline

C12H16F3NO — CID 20786173

IUPACN-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
SMILESCC(C)(C)CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO/c1-11(2,3)8-16-9-4-6-10(7-5-9)17-12(13,14)15/h4-7,16H,8H2,1-3H3
InChIKeyJUKMJCYXZHPEMI-UHFFFAOYSA-N
MW247.26 g/mol
LogP4.04
Rot. Bonds3

About N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline

N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline (PubChem CID 20786173) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
PubChem CID20786173
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
SMILESCC(C)(C)CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO/c1-11(2,3)8-16-9-4-6-10(7-5-9)17-12(13,14)15/h4-7,16H,8H2,1-3H3
InChIKeyJUKMJCYXZHPEMI-UHFFFAOYSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 54.04
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

N-(2,2-dimethylpropyl)-3-(trifluoromethoxy)aniline
CID 20786166
N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107444522
[(2S)-3-methyl-1-[4-(trifluoromethoxy)anilino]butan-2-yl]azanide
CID 158447004
N-heptyl-4-(trifluoromethoxy)aniline
CID 43129251
N-(3-methoxypropyl)-4-(trifluoromethoxy)aniline
CID 54935363
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 83157081
ethane;N-methyl-4-(trifluoromethoxy)aniline
CID 143206092
N-fluoro-4-(trifluoromethoxy)aniline
CID 142989818
[4-(trifluoromethoxy)anilino]azanium
CID 140653145
2-propan-2-yl-N'-[4-(trifluoromethoxy)phenyl]propane-1,3-diamine
CID 107441006
N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
CID 62339511

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline (CID 20786173) is N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline is CC(C)(C)CNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline?
The InChIKey is JUKMJCYXZHPEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-11(2,3)8-16-9-4-6-10(7-5-9)17-12(13,14)15/h4-7,16H,8H2,1-3H3.
What are the key properties of N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline?
N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline has a molecular weight of 247.26 g/mol, XLogP of 4.04, 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-(trifluoromethoxy)aniline is sourced from PubChem (CID 20786173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).