N-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane

C24H20F5N3 — CID 143549914

IUPACN-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane
SMILESC=C(Nc1ccc(-n2c(C(F)(F)F)nc3ccccc32)cc1)c1cccc(F)c1F.CC
InChIInChI=1S/C22H14F5N3.C2H6/c1-13(16-5-4-6-17(23)20(16)24)28-14-9-11-15(12-10-14)30-19-8-3-2-7-18(19)29-21(30)22(25,26)27;1-2/h2-12,28H,1H2;1-2H3
InChIKeyMHUGKFHPIDVXQN-UHFFFAOYSA-N
MW445.44 g/mol
LogP7.43
Rot. Bonds4

About N-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane

N-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane (PubChem CID 143549914) has the molecular formula C24H20F5N3 and a molecular weight of 445.44 g/mol. Its IUPAC name is N-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane.

Molecular Properties

Compound NameN-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane
PubChem CID143549914
Molecular FormulaC24H20F5N3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC NameN-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane
SMILESC=C(Nc1ccc(-n2c(C(F)(F)F)nc3ccccc32)cc1)c1cccc(F)c1F.CC
InChIInChI=1S/C22H14F5N3.C2H6/c1-13(16-5-4-6-17(23)20(16)24)28-14-9-11-15(12-10-14)30-19-8-3-2-7-18(19)29-21(30)22(25,26)27;1-2/h2-12,28H,1H2;1-2H3
InChIKeyMHUGKFHPIDVXQN-UHFFFAOYSA-N
XLogP7.43
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane?
The IUPAC name of N-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane (CID 143549914) is N-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane.
What is the SMILES notation for N-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane?
The canonical SMILES for N-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane is C=C(Nc1ccc(-n2c(C(F)(F)F)nc3ccccc32)cc1)c1cccc(F)c1F.CC.
What is the InChIKey of N-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane?
The InChIKey is MHUGKFHPIDVXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F5N3.C2H6/c1-13(16-5-4-6-17(23)20(16)24)28-14-9-11-15(12-10-14)30-19-8-3-2-7-18(19)29-21(30)22(25,26)27;1-2/h2-12,28H,1H2;1-2H3.
What are the key properties of N-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane?
N-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane has a molecular weight of 445.44 g/mol, XLogP of 7.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-difluorophenyl)ethenyl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]aniline;ethane is sourced from PubChem (CID 143549914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).