4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid

C23H25F4N3O2 — CID 69166262

IUPAC4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(NCc2cc(-c3ccc(C#N)cc3)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24FN3.C2HF3O2/c1-24-19-7-9-20(10-8-19)25-14-18-12-17(6-11-21(18)22)16-4-2-15(13-23)3-5-16;3-2(4,5)1(6)7/h2-6,11-12,19-20,24-25H,7-10,14H2,1H3;(H,6,7)
InChIKeyCDLCBSZVZMWJSB-UHFFFAOYSA-N
MW451.46 g/mol
LogP4.62
Rot. Bonds5

About 4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid

4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 69166262) has the molecular formula C23H25F4N3O2 and a molecular weight of 451.46 g/mol. Its IUPAC name is 4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID69166262
Molecular FormulaC23H25F4N3O2
Molecular Weight451.46 g/mol
Exact Mass451.19
IUPAC Name4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(NCc2cc(-c3ccc(C#N)cc3)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24FN3.C2HF3O2/c1-24-19-7-9-20(10-8-19)25-14-18-12-17(6-11-21(18)22)16-4-2-15(13-23)3-5-16;3-2(4,5)1(6)7/h2-6,11-12,19-20,24-25H,7-10,14H2,1H3;(H,6,7)
InChIKeyCDLCBSZVZMWJSB-UHFFFAOYSA-N
XLogP4.62
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 69166262) is 4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid is CNC1CCC(NCc2cc(-c3ccc(C#N)cc3)ccc2F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is CDLCBSZVZMWJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3.C2HF3O2/c1-24-19-7-9-20(10-8-19)25-14-18-12-17(6-11-21(18)22)16-4-2-15(13-23)3-5-16;3-2(4,5)1(6)7/h2-6,11-12,19-20,24-25H,7-10,14H2,1H3;(H,6,7).
What are the key properties of 4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid?
4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 451.46 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69166262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).