(4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride

C18H25BrClNO2 — CID 46197124

IUPAC(4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Br)cc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIInChI=1S/C18H24BrNO2.ClH/c19-15-7-5-13(6-8-15)18(22)14-9-11-20(12-10-14)16-3-1-2-4-17(16)21;/h5-8,14,16-17,21H,1-4,9-12H2;1H/t16-,17-;/m1./s1
InChIKeyHMFMEQUORHBVTC-GBNZRNLASA-N
MW402.76 g/mol
LogP4.07
Rot. Bonds3

About (4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride

(4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride (PubChem CID 46197124) has the molecular formula C18H25BrClNO2 and a molecular weight of 402.76 g/mol. Its IUPAC name is (4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride
PubChem CID46197124
Molecular FormulaC18H25BrClNO2
Molecular Weight402.76 g/mol
Exact Mass401.08
IUPAC Name(4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride
SMILESCl.O=C(c1ccc(Br)cc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIInChI=1S/C18H24BrNO2.ClH/c19-15-7-5-13(6-8-15)18(22)14-9-11-20(12-10-14)16-3-1-2-4-17(16)21;/h5-8,14,16-17,21H,1-4,9-12H2;1H/t16-,17-;/m1./s1
InChIKeyHMFMEQUORHBVTC-GBNZRNLASA-N
XLogP4.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride?
The IUPAC name of (4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride (CID 46197124) is (4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride.
What is the SMILES notation for (4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride?
The canonical SMILES for (4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride is Cl.O=C(c1ccc(Br)cc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1.
What is the InChIKey of (4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride?
The InChIKey is HMFMEQUORHBVTC-GBNZRNLASA-N. The full InChI is InChI=1S/C18H24BrNO2.ClH/c19-15-7-5-13(6-8-15)18(22)14-9-11-20(12-10-14)16-3-1-2-4-17(16)21;/h5-8,14,16-17,21H,1-4,9-12H2;1H/t16-,17-;/m1./s1.
What are the key properties of (4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride?
(4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride has a molecular weight of 402.76 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[1-[(1R,2R)-2-hydroxycyclohexyl]piperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 46197124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).