4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol

C20H29BrClNO — CID 23029491

IUPAC4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol
SMILESOC1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C20H29BrClNO/c21-20-6-3-18(22)14-17(20)13-16-8-11-23(12-9-16)10-7-15-1-4-19(24)5-2-15/h3,6,14-16,19,24H,1-2,4-5,7-13H2
InChIKeyZJWDNVHLHJOQJZ-UHFFFAOYSA-N
MW414.82 g/mol
LogP5.30
Rot. Bonds5

About 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol

4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol (PubChem CID 23029491) has the molecular formula C20H29BrClNO and a molecular weight of 414.82 g/mol. Its IUPAC name is 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol
PubChem CID23029491
Molecular FormulaC20H29BrClNO
Molecular Weight414.82 g/mol
Exact Mass413.11
IUPAC Name4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol
SMILESOC1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1
InChIInChI=1S/C20H29BrClNO/c21-20-6-3-18(22)14-17(20)13-16-8-11-23(12-9-16)10-7-15-1-4-19(24)5-2-15/h3,6,14-16,19,24H,1-2,4-5,7-13H2
InChIKeyZJWDNVHLHJOQJZ-UHFFFAOYSA-N
XLogP5.30
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.82
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol (CID 23029491) is 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol is OC1CCC(CCN2CCC(Cc3cc(Cl)ccc3Br)CC2)CC1.
What is the InChIKey of 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol?
The InChIKey is ZJWDNVHLHJOQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrClNO/c21-20-6-3-18(22)14-17(20)13-16-8-11-23(12-9-16)10-7-15-1-4-19(24)5-2-15/h3,6,14-16,19,24H,1-2,4-5,7-13H2.
What are the key properties of 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol?
4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol has a molecular weight of 414.82 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2-bromo-5-chlorophenyl)methyl]piperidin-1-yl]ethyl]cyclohexan-1-ol is sourced from PubChem (CID 23029491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).