ethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine

C18H31F3N2O — CID 169122968

IUPACethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine
SMILESCC.CC1CCC(C)N(C)C1.CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C8H8F3NO.C8H17N.C2H6/c1-12-6-2-4-7(5-3-6)13-8(9,10)11;1-7-4-5-8(2)9(3)6-7;1-2/h2-5,12H,1H3;7-8H,4-6H2,1-3H3;1-2H3
InChIKeyULCTWLMOAPHFTD-UHFFFAOYSA-N
MW348.45 g/mol
LogP5.39
Rot. Bonds2

About ethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine

ethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine (PubChem CID 169122968) has the molecular formula C18H31F3N2O and a molecular weight of 348.45 g/mol. Its IUPAC name is ethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine.

Molecular Properties

Compound Nameethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine
PubChem CID169122968
Molecular FormulaC18H31F3N2O
Molecular Weight348.45 g/mol
Exact Mass348.24
IUPAC Nameethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine
SMILESCC.CC1CCC(C)N(C)C1.CNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C8H8F3NO.C8H17N.C2H6/c1-12-6-2-4-7(5-3-6)13-8(9,10)11;1-7-4-5-8(2)9(3)6-7;1-2/h2-5,12H,1H3;7-8H,4-6H2,1-3H3;1-2H3
InChIKeyULCTWLMOAPHFTD-UHFFFAOYSA-N
XLogP5.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Methoxyphenyl)piperazine
CID 269722
1-Trifluoromethoxyphenyl-3-(1-propionylpiperidine-4-yl)urea
CID 44142782
EC-5026
CID 91933845
N-Benzyl-4-methoxyaniline
CID 519413
4-methoxy-N-(1-phenylethyl)aniline
CID 3849761
(4-Methoxyphenyl)-[2-(p-anisidino)ethyl]amine
CID 1809552
1-(4-Phenoxyphenyl)piperazine
CID 3017356
3-(1-Acetylpiperidin-4-yl)-1-[4-(trifluoromethoxy)phenyl]urea
CID 25093352
1-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 45888834
1-(1-(Trifluoroacetyl)piperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 49780367
1-(1-Isobutyrylpiperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 71678005
1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71679327

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine?
The IUPAC name of ethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine (CID 169122968) is ethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine.
What is the SMILES notation for ethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine?
The canonical SMILES for ethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine is CC.CC1CCC(C)N(C)C1.CNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine?
The InChIKey is ULCTWLMOAPHFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO.C8H17N.C2H6/c1-12-6-2-4-7(5-3-6)13-8(9,10)11;1-7-4-5-8(2)9(3)6-7;1-2/h2-5,12H,1H3;7-8H,4-6H2,1-3H3;1-2H3.
What are the key properties of ethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine?
ethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine has a molecular weight of 348.45 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-4-(trifluoromethoxy)aniline;1,2,5-trimethylpiperidine is sourced from PubChem (CID 169122968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).