4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid

C23H28F4N2O2 — CID 69165447

IUPAC4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(NCc2cc(-c3ccc(C)cc3)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27FN2.C2HF3O2/c1-15-3-5-16(6-4-15)17-7-12-21(22)18(13-17)14-24-20-10-8-19(23-2)9-11-20;3-2(4,5)1(6)7/h3-7,12-13,19-20,23-24H,8-11,14H2,1-2H3;(H,6,7)
InChIKeyGHNZTYQLHCZIMO-UHFFFAOYSA-N
MW440.48 g/mol
LogP5.05
Rot. Bonds5

About 4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid

4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 69165447) has the molecular formula C23H28F4N2O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is 4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID69165447
Molecular FormulaC23H28F4N2O2
Molecular Weight440.48 g/mol
Exact Mass440.21
IUPAC Name4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(NCc2cc(-c3ccc(C)cc3)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27FN2.C2HF3O2/c1-15-3-5-16(6-4-15)17-7-12-21(22)18(13-17)14-24-20-10-8-19(23-2)9-11-20;3-2(4,5)1(6)7/h3-7,12-13,19-20,23-24H,8-11,14H2,1-2H3;(H,6,7)
InChIKeyGHNZTYQLHCZIMO-UHFFFAOYSA-N
XLogP5.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid (CID 69165447) is 4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid is CNC1CCC(NCc2cc(-c3ccc(C)cc3)ccc2F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is GHNZTYQLHCZIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2.C2HF3O2/c1-15-3-5-16(6-4-15)17-7-12-21(22)18(13-17)14-24-20-10-8-19(23-2)9-11-20;3-2(4,5)1(6)7/h3-7,12-13,19-20,23-24H,8-11,14H2,1-2H3;(H,6,7).
What are the key properties of 4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?
4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 440.48 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[2-fluoro-5-(4-methylphenyl)phenyl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69165447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).