3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride

C19H27ClFNO — CID 19980605

IUPAC3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride
SMILESCC1(C)C2CCC(CNCCC(=O)c3ccc(F)cc3)C1C2.Cl
InChIInChI=1S/C19H26FNO.ClH/c1-19(2)15-6-3-14(17(19)11-15)12-21-10-9-18(22)13-4-7-16(20)8-5-13;/h4-5,7-8,14-15,17,21H,3,6,9-12H2,1-2H3;1H
InChIKeyWHWITDTWANRMCX-UHFFFAOYSA-N
MW339.88 g/mol
LogP4.48
Rot. Bonds6

About 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride

3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride (PubChem CID 19980605) has the molecular formula C19H27ClFNO and a molecular weight of 339.88 g/mol. Its IUPAC name is 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride
PubChem CID19980605
Molecular FormulaC19H27ClFNO
Molecular Weight339.88 g/mol
Exact Mass339.18
IUPAC Name3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride
SMILESCC1(C)C2CCC(CNCCC(=O)c3ccc(F)cc3)C1C2.Cl
InChIInChI=1S/C19H26FNO.ClH/c1-19(2)15-6-3-14(17(19)11-15)12-21-10-9-18(22)13-4-7-16(20)8-5-13;/h4-5,7-8,14-15,17,21H,3,6,9-12H2,1-2H3;1H
InChIKeyWHWITDTWANRMCX-UHFFFAOYSA-N
XLogP4.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.88
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride?
The IUPAC name of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride (CID 19980605) is 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride?
The canonical SMILES for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride is CC1(C)C2CCC(CNCCC(=O)c3ccc(F)cc3)C1C2.Cl.
What is the InChIKey of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride?
The InChIKey is WHWITDTWANRMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO.ClH/c1-19(2)15-6-3-14(17(19)11-15)12-21-10-9-18(22)13-4-7-16(20)8-5-13;/h4-5,7-8,14-15,17,21H,3,6,9-12H2,1-2H3;1H.
What are the key properties of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride?
3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride has a molecular weight of 339.88 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 19980605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).