trans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol

C20H23FN2O — CID 10245831

IUPACtrans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1N(Cc1ccccc1)/N=C/c1cccc(F)c1
InChIInChI=1S/C20H23FN2O/c21-18-10-6-9-17(13-18)14-22-23(15-16-7-2-1-3-8-16)19-11-4-5-12-20(19)24/h1-3,6-10,13-14,19-20,24H,4-5,11-12,15H2/b22-14+/t19-,20-/m1/s1
InChIKeyKVGMJKNWCVXXKZ-CJAKRPKWSA-N
MW326.42 g/mol
LogP3.97
Rot. Bonds5

About trans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol (PubChem CID 10245831) has the molecular formula C20H23FN2O and a molecular weight of 326.42 g/mol. Its IUPAC name is trans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol
PubChem CID10245831
Molecular FormulaC20H23FN2O
Molecular Weight326.42 g/mol
Exact Mass326.18
IUPAC Nametrans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol
SMILESO[C@@H]1CCCC[C@H]1N(Cc1ccccc1)/N=C/c1cccc(F)c1
InChIInChI=1S/C20H23FN2O/c21-18-10-6-9-17(13-18)14-22-23(15-16-7-2-1-3-8-16)19-11-4-5-12-20(19)24/h1-3,6-10,13-14,19-20,24H,4-5,11-12,15H2/b22-14+/t19-,20-/m1/s1
InChIKeyKVGMJKNWCVXXKZ-CJAKRPKWSA-N
XLogP3.97
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[benzyl-[(E)-2,2,2-trifluoroethylideneamino]amino]-2-phenylethanol
CID 177631964
trans-(1R,2R)-2-[[(E)-(4-fluorophenyl)methylideneamino]-methylamino]cyclohexan-1-ol
CID 10422222
3-(p-Fluorophenyl)-2-(2-hydroxyhexyl)-4,5-dihydropyridazin
CID 22751166
trans-(1S,2S)-2-(dibenzylamino)cyclohexan-1-ol
CID 12165692
trans-(1R,2R)-2-[benzyl-[(E)-(4-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol
CID 9996491
trans-(1R,2R)-2-[benzyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol
CID 10317391
trans-(1R,2R)-2-[methyl-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]amino]cyclohexan-1-ol
CID 10357433
trans-(1R,2R)-2-[[(E)-(3-fluorophenyl)methylideneamino]-methylamino]cyclohexan-1-ol
CID 11776888
(1R,2R,6R)-2-(dibenzylamino)-6-fluorocyclohexan-1-ol
CID 53342189
(1S,2R,6S)-2-(dibenzylamino)-6-fluorocyclohexan-1-ol
CID 53342818
dibenzyl-[(1R,2R,3R)-3-fluoro-2-hydroxycyclohexyl]-methylazanium
CID 71500611
trans-(1S,2S)-2-[[(E)-(4-fluorophenyl)methylideneamino]-methylamino]cyclohexan-1-ol
CID 177408903

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol (CID 10245831) is trans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol is O[C@@H]1CCCC[C@H]1N(Cc1ccccc1)/N=C/c1cccc(F)c1.
What is the InChIKey of trans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol?
The InChIKey is KVGMJKNWCVXXKZ-CJAKRPKWSA-N. The full InChI is InChI=1S/C20H23FN2O/c21-18-10-6-9-17(13-18)14-22-23(15-16-7-2-1-3-8-16)19-11-4-5-12-20(19)24/h1-3,6-10,13-14,19-20,24H,4-5,11-12,15H2/b22-14+/t19-,20-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol?
trans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol has a molecular weight of 326.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[benzyl-[(E)-(3-fluorophenyl)methylideneamino]amino]cyclohexan-1-ol is sourced from PubChem (CID 10245831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).