N-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline

C20H28F4N2 — CID 126762379

IUPACN-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline
SMILESC=C(Nc1cc(F)cc(C(F)(F)F)c1)N1CCC(CC(CC)CC)CC1
InChIInChI=1S/C20H28F4N2/c1-4-15(5-2)10-16-6-8-26(9-7-16)14(3)25-19-12-17(20(22,23)24)11-18(21)13-19/h11-13,15-16,25H,3-10H2,1-2H3
InChIKeyMRDYREWLNXVIKU-UHFFFAOYSA-N
MW372.45 g/mol
LogP6.27
Rot. Bonds7

About N-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline

N-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline (PubChem CID 126762379) has the molecular formula C20H28F4N2 and a molecular weight of 372.45 g/mol. Its IUPAC name is N-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline
PubChem CID126762379
Molecular FormulaC20H28F4N2
Molecular Weight372.45 g/mol
Exact Mass372.22
IUPAC NameN-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline
SMILESC=C(Nc1cc(F)cc(C(F)(F)F)c1)N1CCC(CC(CC)CC)CC1
InChIInChI=1S/C20H28F4N2/c1-4-15(5-2)10-16-6-8-26(9-7-16)14(3)25-19-12-17(20(22,23)24)11-18(21)13-19/h11-13,15-16,25H,3-10H2,1-2H3
InChIKeyMRDYREWLNXVIKU-UHFFFAOYSA-N
XLogP6.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2-[1-(2-hydroxypropanoyl)piperidin-4-yl]acetamide
CID 130216413
1-N'-[3-fluoro-5-(trifluoromethyl)phenyl]ethene-1,1-diamine
CID 129016941
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea
CID 77452274
N-[3-[4-(ethylaminomethyl)piperidine-1-carbonyl]-5-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119646337
4-(2-ethylbutyl)-N-[3-[[4-(2-ethylbutyl)-4-hydroxypiperidine-1-carbonyl]amino]-5-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxamide
CID 155322897
2-[3-fluoro-5-(trifluoromethyl)anilino]-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone
CID 143897284
(3aR,4R,7S,7aS)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 72882345
3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine
CID 89119698
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-(trifluoromethyl)phenyl]acetamide
CID 119485287
N-(3,5-difluorophenyl)-4-[2-(2-methylpropanoylamino)ethyl]piperidine-1-carboxamide
CID 91903683
2-cyclopentyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanol
CID 115351165
N-[3-(4-aminopiperidine-1-carbonyl)-5-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119374898

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline?
The IUPAC name of N-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline (CID 126762379) is N-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline is C=C(Nc1cc(F)cc(C(F)(F)F)c1)N1CCC(CC(CC)CC)CC1.
What is the InChIKey of N-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline?
The InChIKey is MRDYREWLNXVIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F4N2/c1-4-15(5-2)10-16-6-8-26(9-7-16)14(3)25-19-12-17(20(22,23)24)11-18(21)13-19/h11-13,15-16,25H,3-10H2,1-2H3.
What are the key properties of N-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline?
N-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline has a molecular weight of 372.45 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-ethylbutyl)piperidin-1-yl]ethenyl]-3-fluoro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 126762379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).