[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate

C23H28FNO3 — CID 142694539

IUPAC[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate
SMILESCN(C)CC(c1ccc(OC(=O)c2ccccc2F)cc1)C1(O)CCCCC1
InChIInChI=1S/C23H28FNO3/c1-25(2)16-20(23(27)14-6-3-7-15-23)17-10-12-18(13-11-17)28-22(26)19-8-4-5-9-21(19)24/h4-5,8-13,20,27H,3,6-7,14-16H2,1-2H3
InChIKeySVAFOQRPZJHZJS-UHFFFAOYSA-N
MW385.48 g/mol
LogP4.39
Rot. Bonds6

About [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate

[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate (PubChem CID 142694539) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate
PubChem CID142694539
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate
SMILESCN(C)CC(c1ccc(OC(=O)c2ccccc2F)cc1)C1(O)CCCCC1
InChIInChI=1S/C23H28FNO3/c1-25(2)16-20(23(27)14-6-3-7-15-23)17-10-12-18(13-11-17)28-22(26)19-8-4-5-9-21(19)24/h4-5,8-13,20,27H,3,6-7,14-16H2,1-2H3
InChIKeySVAFOQRPZJHZJS-UHFFFAOYSA-N
XLogP4.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate
CID 46221265
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;hydrochloride
CID 56955395
[4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 69422151
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride
CID 66836883
(E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate
CID 71655996
bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride
CID 68818348
1-[(1R)-2-(dimethylamino)-1-[4-(trideuteriomethoxy)phenyl]ethyl]cyclohexan-1-ol
CID 25225533
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane
CID 158593799
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;hydrate
CID 68605984
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;2-hydroxypropanoic acid
CID 25268064
1-[1-(4-methoxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
CID 59838669

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate?
The IUPAC name of [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate (CID 142694539) is [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate is CN(C)CC(c1ccc(OC(=O)c2ccccc2F)cc1)C1(O)CCCCC1.
What is the InChIKey of [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate?
The InChIKey is SVAFOQRPZJHZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-25(2)16-20(23(27)14-6-3-7-15-23)17-10-12-18(13-11-17)28-22(26)19-8-4-5-9-21(19)24/h4-5,8-13,20,27H,3,6-7,14-16H2,1-2H3.
What are the key properties of [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate?
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate has a molecular weight of 385.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 142694539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).