1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

C84H102ClF2NO9 — CID 158420724

About 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (PubChem CID 158420724) has the molecular formula C84H102ClF2NO9 and a molecular weight of 1343.19 g/mol. Its IUPAC name is 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.

Molecular Properties

• Compound Name: 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
• PubChem CID: 158420724
• Molecular Formula: C84H102ClF2NO9
• Molecular Weight: 1343.19 g/mol
• Exact Mass: 1341.72
• IUPAC Name: 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
• SMILES: CC(C)c1ccc(Cl)cc1.CC(C)c1ccc2c(c1)C(=O)CCO2.CC(C)c1ccc2c(c1)CCCO2.CC(C)c1ccc2c3c(ccnc13)CCO2.CC1Oc2ccc(C(C)C)cc2O1.Cc1c(C(C)C)cc(F)c2c1C(=O)CCO2.Cc1c(C(C)C)cc(F)c2c1CCCO2
• InChI: InChI=1S/C14H15NO.C13H15FO2.C13H17FO.C12H14O2.C12H16O.C11H14O2.C9H11Cl/c1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-7(2)9-6-10(14)13-12(8(9)3)11(15)4-5-16-13;1-8(2)11-7-12(14)13-10(9(11)3)5-4-6-15-13;1-8(2)9-3-4-12-10(7-9)11(13)5-6-14-12;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;1-7(2)8-3-5-9(10)6-4-8/h3-5,7,9H,6,8H2,1-2H3;6-7H,4-5H2,1-3H3;7-8H,4-6H2,1-3H3;3-4,7-8H,5-6H2,1-2H3;5-6,8-9H,3-4,7H2,1-2H3;4-8H,1-3H3;3-7H,1-2H3
• InChIKey: HALNHHGCAZSRGU-UHFFFAOYSA-N
• XLogP: 22.40
• TPSA: 111.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1343.19
LogP ≤ 5	22.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?

The IUPAC name of 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (CID 158420724) is 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.

What is the SMILES notation for 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?

The canonical SMILES for 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is CC(C)c1ccc(Cl)cc1.CC(C)c1ccc2c(c1)C(=O)CCO2.CC(C)c1ccc2c(c1)CCCO2.CC(C)c1ccc2c3c(ccnc13)CCO2.CC1Oc2ccc(C(C)C)cc2O1.Cc1c(C(C)C)cc(F)c2c1C(=O)CCO2.Cc1c(C(C)C)cc(F)c2c1CCCO2.

What is the InChIKey of 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?

The InChIKey is HALNHHGCAZSRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO.C13H15FO2.C13H17FO.C12H14O2.C12H16O.C11H14O2.C9H11Cl/c1-9(2)11-3-4-12-13-10(6-8-16-12)5-7-15-14(11)13;1-7(2)9-6-10(14)13-12(8(9)3)11(15)4-5-16-13;1-8(2)11-7-12(14)13-10(9(11)3)5-4-6-15-13;1-8(2)9-3-4-12-10(7-9)11(13)5-6-14-12;1-9(2)10-5-6-12-11(8-10)4-3-7-13-12;1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;1-7(2)8-3-5-9(10)6-4-8/h3-5,7,9H,6,8H2,1-2H3;6-7H,4-5H2,1-3H3;7-8H,4-6H2,1-3H3;3-4,7-8H,5-6H2,1-2H3;5-6,8-9H,3-4,7H2,1-2H3;4-8H,1-3H3;3-7H,1-2H3.

What are the key properties of 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?

1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene has a molecular weight of 1343.19 g/mol, XLogP of 22.40, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-propan-2-ylbenzene;8-fluoro-5-methyl-6-propan-2-yl-3,4-dihydro-2H-chromene;8-fluoro-5-methyl-6-propan-2-yl-2,3-dihydrochromen-4-one;2-methyl-5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-3,4-dihydro-2H-chromene;6-propan-2-yl-2,3-dihydrochromen-4-one;10-propan-2-yl-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is sourced from PubChem (CID 158420724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).