4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine

C23H36BrFN2O — CID 23029453

IUPAC4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine
SMILESCOCCNC1CCC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CC1
InChIInChI=1S/C23H36BrFN2O/c1-28-15-11-26-22-5-2-18(3-6-22)8-12-27-13-9-19(10-14-27)16-20-17-21(25)4-7-23(20)24/h4,7,17-19,22,26H,2-3,5-6,8-16H2,1H3
InChIKeyMWTCFDVRZVQVCS-UHFFFAOYSA-N
MW455.46 g/mol
LogP5.03
Rot. Bonds9

About 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine

4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine (PubChem CID 23029453) has the molecular formula C23H36BrFN2O and a molecular weight of 455.46 g/mol. Its IUPAC name is 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine
PubChem CID23029453
Molecular FormulaC23H36BrFN2O
Molecular Weight455.46 g/mol
Exact Mass454.20
IUPAC Name4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine
SMILESCOCCNC1CCC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CC1
InChIInChI=1S/C23H36BrFN2O/c1-28-15-11-26-22-5-2-18(3-6-22)8-12-27-13-9-19(10-14-27)16-20-17-21(25)4-7-23(20)24/h4,7,17-19,22,26H,2-3,5-6,8-16H2,1H3
InChIKeyMWTCFDVRZVQVCS-UHFFFAOYSA-N
XLogP5.03
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine?
The IUPAC name of 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine (CID 23029453) is 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine.
What is the SMILES notation for 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine?
The canonical SMILES for 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine is COCCNC1CCC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CC1.
What is the InChIKey of 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine?
The InChIKey is MWTCFDVRZVQVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BrFN2O/c1-28-15-11-26-22-5-2-18(3-6-22)8-12-27-13-9-19(10-14-27)16-20-17-21(25)4-7-23(20)24/h4,7,17-19,22,26H,2-3,5-6,8-16H2,1H3.
What are the key properties of 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine?
4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine has a molecular weight of 455.46 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-N-(2-methoxyethyl)cyclohexan-1-amine is sourced from PubChem (CID 23029453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).