1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol

C22H27BrFNO2 — CID 10181459

IUPAC1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
SMILESCN(C)CC1CC(OCc2ccccc2)CCC1(O)c1ccc(Br)c(F)c1
InChIInChI=1S/C22H27BrFNO2/c1-25(2)14-18-12-19(27-15-16-6-4-3-5-7-16)10-11-22(18,26)17-8-9-20(23)21(24)13-17/h3-9,13,18-19,26H,10-12,14-15H2,1-2H3
InChIKeyBNWOWCFXXCUTDQ-UHFFFAOYSA-N
MW436.37 g/mol
LogP4.72
Rot. Bonds6

About 1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol

1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol (PubChem CID 10181459) has the molecular formula C22H27BrFNO2 and a molecular weight of 436.37 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
PubChem CID10181459
Molecular FormulaC22H27BrFNO2
Molecular Weight436.37 g/mol
Exact Mass435.12
IUPAC Name1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol
SMILESCN(C)CC1CC(OCc2ccccc2)CCC1(O)c1ccc(Br)c(F)c1
InChIInChI=1S/C22H27BrFNO2/c1-25(2)14-18-12-19(27-15-16-6-4-3-5-7-16)10-11-22(18,26)17-8-9-20(23)21(24)13-17/h3-9,13,18-19,26H,10-12,14-15H2,1-2H3
InChIKeyBNWOWCFXXCUTDQ-UHFFFAOYSA-N
XLogP4.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol (CID 10181459) is 1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol is CN(C)CC1CC(OCc2ccccc2)CCC1(O)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol?
The InChIKey is BNWOWCFXXCUTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrFNO2/c1-25(2)14-18-12-19(27-15-16-6-4-3-5-7-16)10-11-22(18,26)17-8-9-20(23)21(24)13-17/h3-9,13,18-19,26H,10-12,14-15H2,1-2H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol?
1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol has a molecular weight of 436.37 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-2-[(dimethylamino)methyl]-4-phenylmethoxycyclohexan-1-ol is sourced from PubChem (CID 10181459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).