3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol

C22H26ClF2NO — CID 69339926

IUPAC3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol
SMILESCC(=Cc1ccc(F)cc1)C(O)(Cc1c(F)cccc1Cl)C(C)CN(C)C
InChIInChI=1S/C22H26ClF2NO/c1-15(12-17-8-10-18(24)11-9-17)22(27,16(2)14-26(3)4)13-19-20(23)6-5-7-21(19)25/h5-12,16,27H,13-14H2,1-4H3
InChIKeyBSRIMNHXOVTYTK-UHFFFAOYSA-N
MW393.91 g/mol
LogP5.19
Rot. Bonds7

About 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol

3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol (PubChem CID 69339926) has the molecular formula C22H26ClF2NO and a molecular weight of 393.91 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol
PubChem CID69339926
Molecular FormulaC22H26ClF2NO
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol
SMILESCC(=Cc1ccc(F)cc1)C(O)(Cc1c(F)cccc1Cl)C(C)CN(C)C
InChIInChI=1S/C22H26ClF2NO/c1-15(12-17-8-10-18(24)11-9-17)22(27,16(2)14-26(3)4)13-19-20(23)6-5-7-21(19)25/h5-12,16,27H,13-14H2,1-4H3
InChIKeyBSRIMNHXOVTYTK-UHFFFAOYSA-N
XLogP5.19
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.91
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol (CID 69339926) is 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol is CC(=Cc1ccc(F)cc1)C(O)(Cc1c(F)cccc1Cl)C(C)CN(C)C.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol?
The InChIKey is BSRIMNHXOVTYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2NO/c1-15(12-17-8-10-18(24)11-9-17)22(27,16(2)14-26(3)4)13-19-20(23)6-5-7-21(19)25/h5-12,16,27H,13-14H2,1-4H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol?
3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol has a molecular weight of 393.91 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl]-5-(dimethylamino)-1-(4-fluorophenyl)-2,4-dimethylpent-1-en-3-ol is sourced from PubChem (CID 69339926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).