1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine

C31H39F4N3 — CID 145023934

IUPAC1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine
SMILESC=C(C)c1cc(C)c(C)c(F)c1.C=C(NCC(C)CCCCC)c1ccc(C2=NCC(C(F)(F)F)=N2)cc1
InChIInChI=1S/C20H26F3N3.C11H13F/c1-4-5-6-7-14(2)12-24-15(3)16-8-10-17(11-9-16)19-25-13-18(26-19)20(21,22)23;1-7(2)10-5-8(3)9(4)11(12)6-10/h8-11,14,24H,3-7,12-13H2,1-2H3;5-6H,1H2,2-4H3
InChIKeyUPSWENZDXOMSFG-UHFFFAOYSA-N
MW529.67 g/mol
LogP8.70
Rot. Bonds10

About 1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine

1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine (PubChem CID 145023934) has the molecular formula C31H39F4N3 and a molecular weight of 529.67 g/mol. Its IUPAC name is 1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine.

Molecular Properties

Compound Name1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine
PubChem CID145023934
Molecular FormulaC31H39F4N3
Molecular Weight529.67 g/mol
Exact Mass529.31
IUPAC Name1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine
SMILESC=C(C)c1cc(C)c(C)c(F)c1.C=C(NCC(C)CCCCC)c1ccc(C2=NCC(C(F)(F)F)=N2)cc1
InChIInChI=1S/C20H26F3N3.C11H13F/c1-4-5-6-7-14(2)12-24-15(3)16-8-10-17(11-9-16)19-25-13-18(26-19)20(21,22)23;1-7(2)10-5-8(3)9(4)11(12)6-10/h8-11,14,24H,3-7,12-13H2,1-2H3;5-6H,1H2,2-4H3
InChIKeyUPSWENZDXOMSFG-UHFFFAOYSA-N
XLogP8.70
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6R)-2-(2-methylphenyl)-6-[4-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 134952330
N-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 20370788
N-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-pyrrol-5-amine;hydrochloride
CID 20370792
2-(2-ethylphenyl)-5-[4-(2-methylheptyl)-3-(trifluoromethyl)phenyl]-4H-imidazole
CID 71017363
3-(4,7-dihydro-3aH-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyridin-6-amine
CID 71096432
4-(2,6-Dimethyl-4-fluorobenzylamino)-2,2-dimethylbenzimidazole
CID 86758570
(4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole
CID 87499585
2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole
CID 87499586
2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1H-imidazole
CID 88262776
2-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]-4,5-dihydro-1H-imidazole
CID 88263529
2-[2-(2,6-dimethylphenyl)-4-fluorophenyl]-4,5-dihydro-1H-imidazole
CID 90224746
2-[4-fluoro-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-4,5-dihydro-1H-imidazole
CID 90224750

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine?
The IUPAC name of 1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine (CID 145023934) is 1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine.
What is the SMILES notation for 1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine?
The canonical SMILES for 1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine is C=C(C)c1cc(C)c(C)c(F)c1.C=C(NCC(C)CCCCC)c1ccc(C2=NCC(C(F)(F)F)=N2)cc1.
What is the InChIKey of 1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine?
The InChIKey is UPSWENZDXOMSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3.C11H13F/c1-4-5-6-7-14(2)12-24-15(3)16-8-10-17(11-9-16)19-25-13-18(26-19)20(21,22)23;1-7(2)10-5-8(3)9(4)11(12)6-10/h8-11,14,24H,3-7,12-13H2,1-2H3;5-6H,1H2,2-4H3.
What are the key properties of 1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine?
1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine has a molecular weight of 529.67 g/mol, XLogP of 8.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,3-dimethyl-5-prop-1-en-2-ylbenzene;2-methyl-N-[1-[4-[5-(trifluoromethyl)-4H-imidazol-2-yl]phenyl]ethenyl]heptan-1-amine is sourced from PubChem (CID 145023934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).