N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline

C16H23F3N2O — CID 59726238

IUPACN-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCCN(CC1CCN(C)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H23F3N2O/c1-3-21(12-13-8-10-20(2)11-9-13)14-4-6-15(7-5-14)22-16(17,18)19/h4-7,13H,3,8-12H2,1-2H3
InChIKeyVHRFHNBFEXTDQY-UHFFFAOYSA-N
MW316.37 g/mol
LogP3.75
Rot. Bonds5

About N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline

N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 59726238) has the molecular formula C16H23F3N2O and a molecular weight of 316.37 g/mol. Its IUPAC name is N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID59726238
Molecular FormulaC16H23F3N2O
Molecular Weight316.37 g/mol
Exact Mass316.18
IUPAC NameN-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCCN(CC1CCN(C)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H23F3N2O/c1-3-21(12-13-8-10-20(2)11-9-13)14-4-6-15(7-5-14)22-16(17,18)19/h4-7,13H,3,8-12H2,1-2H3
InChIKeyVHRFHNBFEXTDQY-UHFFFAOYSA-N
XLogP3.75
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
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

(3S,4R)-N,1,3-trimethyl-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
CID 170208259
1-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-amine
CID 43216489
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
N-cyclopropyl-N-methyl-4-(trifluoromethoxy)aniline
CID 174736613
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
N-(cyclobutylmethyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 175967617
1-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 61212894
(3S,4R)-1,3-dimethyl-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
CID 170208323
1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone
CID 24730960
2-[[N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methoxyanilino]methyl]-N-(cyclohexylmethyl)-N-ethyl-4-(trifluoromethoxy)aniline;carbonic acid;hydrochloride
CID 87792623
4-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-amine
CID 83008958
1-[4-[cyclopropylmethyl(ethyl)amino]phenyl]ethanol
CID 63956428

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline (CID 59726238) is N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline is CCN(CC1CCN(C)CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is VHRFHNBFEXTDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O/c1-3-21(12-13-8-10-20(2)11-9-13)14-4-6-15(7-5-14)22-16(17,18)19/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline?
N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 316.37 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 59726238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).