1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid

C23H27F4N3O2 — CID 69165668

IUPAC1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)C#N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26FN3.C2HF3O2/c1-24-19-7-9-20(10-8-19)25-14-18-13-17(11-12-21(18,22)15-23)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,11-13,18-20,24-25H,7-10,14H2,1H3;(H,6,7)
InChIKeyGQIHOJAYEKKKBQ-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.24
Rot. Bonds5

About 1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid

1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 69165668) has the molecular formula C23H27F4N3O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is 1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID69165668
Molecular FormulaC23H27F4N3O2
Molecular Weight453.48 g/mol
Exact Mass453.20
IUPAC Name1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)C#N)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26FN3.C2HF3O2/c1-24-19-7-9-20(10-8-19)25-14-18-13-17(11-12-21(18,22)15-23)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,11-13,18-20,24-25H,7-10,14H2,1H3;(H,6,7)
InChIKeyGQIHOJAYEKKKBQ-UHFFFAOYSA-N
XLogP4.24
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(4-Phenylcyclohexyl)piperazine;2,2,2-trifluoroacetic acid
CID 21182439
1-(2,2-Diphenylethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 22182392
1-(3,3-Diphenylpropyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 22254650
1-(3-Phenylbutyl)piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 22254657
4-N-[(2-fluoro-5-phenylphenyl)methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 69164117
3-[4-Fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 69165278
4-[4-Fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 69166262
2,2,2-Trifluoro-1-[1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone;hydrochloride
CID 69188587
N-(2,2-diphenylethyl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 69287465
(4-Phenyl-cyclohexyl)-azetidin-3-ylamine TFA Salt
CID 86646680
4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 87727902
4-(4-Fluorophenyl)-6-methyl-1,2,3,6-tetrahydropyridine;2,2,2-trifluoroacetic acid
CID 117839322

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid (CID 69165668) is 1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid is CNC1CCC(NCC2C=C(c3ccccc3)C=CC2(F)C#N)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is GQIHOJAYEKKKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3.C2HF3O2/c1-24-19-7-9-20(10-8-19)25-14-18-13-17(11-12-21(18,22)15-23)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,11-13,18-20,24-25H,7-10,14H2,1H3;(H,6,7).
What are the key properties of 1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid?
1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69165668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).