1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride

C25H28Cl2F5NO — CID 87843074

IUPAC1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
SMILESCC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C.Cl.Fc1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C19H27NO.C6ClF5.ClH/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;7-1-2(8)4(10)6(12)5(11)3(1)9;/h5-7,12,14,18,21H,8-11H2,1-4H3;;1H/t14-,18+,19+;;/m0../s1
InChIKeyRFJCYXHBOSPZAX-NBDGYTBUSA-N
MW524.40 g/mol
LogP7.34
Rot. Bonds2

About 1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride

1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride (PubChem CID 87843074) has the molecular formula C25H28Cl2F5NO and a molecular weight of 524.40 g/mol. Its IUPAC name is 1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride.

Molecular Properties

Compound Name1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
PubChem CID87843074
Molecular FormulaC25H28Cl2F5NO
Molecular Weight524.40 g/mol
Exact Mass523.15
IUPAC Name1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride
SMILESCC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C.Cl.Fc1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C19H27NO.C6ClF5.ClH/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;7-1-2(8)4(10)6(12)5(11)3(1)9;/h5-7,12,14,18,21H,8-11H2,1-4H3;;1H/t14-,18+,19+;;/m0../s1
InChIKeyRFJCYXHBOSPZAX-NBDGYTBUSA-N
XLogP7.34
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.40
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride?
The IUPAC name of 1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride (CID 87843074) is 1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride.
What is the SMILES notation for 1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride?
The canonical SMILES for 1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride is CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C.Cl.Fc1c(F)c(F)c(Cl)c(F)c1F.
What is the InChIKey of 1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride?
The InChIKey is RFJCYXHBOSPZAX-NBDGYTBUSA-N. The full InChI is InChI=1S/C19H27NO.C6ClF5.ClH/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;7-1-2(8)4(10)6(12)5(11)3(1)9;/h5-7,12,14,18,21H,8-11H2,1-4H3;;1H/t14-,18+,19+;;/m0../s1.
What are the key properties of 1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride?
1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride has a molecular weight of 524.40 g/mol, XLogP of 7.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3,4,5,6-pentafluorobenzene;(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrochloride is sourced from PubChem (CID 87843074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).