N-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline

C12H16F3NO — CID 116500690

IUPACN-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline
SMILESCOCC(C)CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-9(8-17-2)7-16-11-5-3-4-10(6-11)12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyBKMLTVOLJJGZDK-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.40
Rot. Bonds5

About N-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline

N-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline (PubChem CID 116500690) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline
PubChem CID116500690
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline
SMILESCOCC(C)CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-9(8-17-2)7-16-11-5-3-4-10(6-11)12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyBKMLTVOLJJGZDK-UHFFFAOYSA-N
XLogP3.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-iodo-N-(3-methoxy-2-methylpropyl)aniline
CID 116500847
2-propan-2-yl-N'-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 107440958
N-[2-(3-methoxypropoxy)ethyl]-3-(trifluoromethyl)aniline
CID 103178330
N-[(4-propan-2-ylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 29270698
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338
N-(2-methoxyethyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 54833709
N-[2-(2-methoxyphenoxy)ethyl]-3-(trifluoromethyl)aniline
CID 54803252
3,4,5-trifluoro-N-(3-methoxy-2-methylpropyl)aniline
CID 116501289
1-(1-hydroxy-3-methoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 106184189
N-[(4-methoxy-3-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 43758496
2-(1-methoxypropan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60897467
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline?
The IUPAC name of N-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline (CID 116500690) is N-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline is COCC(C)CNc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline?
The InChIKey is BKMLTVOLJJGZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-9(8-17-2)7-16-11-5-3-4-10(6-11)12(13,14)15/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of N-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline?
N-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline has a molecular weight of 247.26 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2-methylpropyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 116500690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).