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

C22H26F4N2O2 — CID 69164117

IUPAC4-N-[(2-fluoro-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(NCc2cc(-c3ccccc3)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25FN2.C2HF3O2/c1-22-18-8-10-19(11-9-18)23-14-17-13-16(7-12-20(17)21)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-7,12-13,18-19,22-23H,8-11,14H2,1H3;(H,6,7)
InChIKeyTZEUXZVWWAQZBW-UHFFFAOYSA-N
MW426.45 g/mol
LogP4.75
Rot. Bonds5

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

4-N-[(2-fluoro-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 69164117) has the molecular formula C22H26F4N2O2 and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-N-[(2-fluoro-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-[(2-fluoro-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID69164117
Molecular FormulaC22H26F4N2O2
Molecular Weight426.45 g/mol
Exact Mass426.19
IUPAC Name4-N-[(2-fluoro-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(NCc2cc(-c3ccccc3)ccc2F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25FN2.C2HF3O2/c1-22-18-8-10-19(11-9-18)23-14-17-13-16(7-12-20(17)21)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-7,12-13,18-19,22-23H,8-11,14H2,1H3;(H,6,7)
InChIKeyTZEUXZVWWAQZBW-UHFFFAOYSA-N
XLogP4.75
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 54.75
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-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-[(2-fluoro-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid (CID 69164117) is 4-N-[(2-fluoro-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-[(2-fluoro-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-[(2-fluoro-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid is CNC1CCC(NCc2cc(-c3ccccc3)ccc2F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-[(2-fluoro-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is TZEUXZVWWAQZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2.C2HF3O2/c1-22-18-8-10-19(11-9-18)23-14-17-13-16(7-12-20(17)21)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-7,12-13,18-19,22-23H,8-11,14H2,1H3;(H,6,7).
What are the key properties of 4-N-[(2-fluoro-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid?
4-N-[(2-fluoro-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 426.45 g/mol, XLogP of 4.75, 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-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69164117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).