4-tert-butyl-2-(difluoromethyl)-1-fluorobenzene;1-chloro-2-(difluoromethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-fluoro-4-propan-2-ylbenzene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;2-(difluoromethoxy)-1-fluoro-4-propan-2-ylbenzene

C53H62ClF13O2 — CID 158495551

About 4-tert-butyl-2-(difluoromethyl)-1-fluorobenzene;1-chloro-2-(difluoromethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-fluoro-4-propan-2-ylbenzene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;2-(difluoromethoxy)-1-fluoro-4-propan-2-ylbenzene

4-tert-butyl-2-(difluoromethyl)-1-fluorobenzene;1-chloro-2-(difluoromethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-fluoro-4-propan-2-ylbenzene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;2-(difluoromethoxy)-1-fluoro-4-propan-2-ylbenzene (PubChem CID 158495551) has the molecular formula C53H62ClF13O2 and a molecular weight of 1013.50 g/mol. Its IUPAC name is 4-tert-butyl-2-(difluoromethyl)-1-fluorobenzene;1-chloro-2-(difluoromethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-fluoro-4-propan-2-ylbenzene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;2-(difluoromethoxy)-1-fluoro-4-propan-2-ylbenzene.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(difluoromethyl)-1-fluorobenzene;1-chloro-2-(difluoromethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-fluoro-4-propan-2-ylbenzene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;2-(difluoromethoxy)-1-fluoro-4-propan-2-ylbenzene
• PubChem CID: 158495551
• Molecular Formula: C53H62ClF13O2
• Molecular Weight: 1013.50 g/mol
• Exact Mass: 1012.42
• IUPAC Name: 4-tert-butyl-2-(difluoromethyl)-1-fluorobenzene;1-chloro-2-(difluoromethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-fluoro-4-propan-2-ylbenzene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;2-(difluoromethoxy)-1-fluoro-4-propan-2-ylbenzene
• SMILES: CC(C)(C)c1ccc(F)c(C(F)F)c1.CC(C)c1ccc(Cl)c(OC(F)F)c1.CC(C)c1ccc(F)c(C(C)(F)F)c1.CC(C)c1ccc(F)c(OC(F)F)c1.CC(C)c1cccc(C(C)(F)F)c1
• InChI: InChI=1S/2C11H13F3.C11H14F2.C10H11ClF2O.C10H11F3O/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14;1-7(2)8-4-5-10(12)9(6-8)11(3,13)14;1-8(2)9-5-4-6-10(7-9)11(3,12)13;2*1-6(2)7-3-4-8(11)9(5-7)14-10(12)13/h4-6,10H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;2*3-6,10H,1-2H3
• InChIKey: HJFXNCRUNUYDPE-UHFFFAOYSA-N
• XLogP: 19.66
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.50
LogP ≤ 5	19.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(difluoromethyl)-1-fluorobenzene;1-chloro-2-(difluoromethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-fluoro-4-propan-2-ylbenzene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;2-(difluoromethoxy)-1-fluoro-4-propan-2-ylbenzene?

The IUPAC name of 4-tert-butyl-2-(difluoromethyl)-1-fluorobenzene;1-chloro-2-(difluoromethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-fluoro-4-propan-2-ylbenzene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;2-(difluoromethoxy)-1-fluoro-4-propan-2-ylbenzene (CID 158495551) is 4-tert-butyl-2-(difluoromethyl)-1-fluorobenzene;1-chloro-2-(difluoromethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-fluoro-4-propan-2-ylbenzene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;2-(difluoromethoxy)-1-fluoro-4-propan-2-ylbenzene.

What is the SMILES notation for 4-tert-butyl-2-(difluoromethyl)-1-fluorobenzene;1-chloro-2-(difluoromethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-fluoro-4-propan-2-ylbenzene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;2-(difluoromethoxy)-1-fluoro-4-propan-2-ylbenzene?

The canonical SMILES for 4-tert-butyl-2-(difluoromethyl)-1-fluorobenzene;1-chloro-2-(difluoromethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-fluoro-4-propan-2-ylbenzene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;2-(difluoromethoxy)-1-fluoro-4-propan-2-ylbenzene is CC(C)(C)c1ccc(F)c(C(F)F)c1.CC(C)c1ccc(Cl)c(OC(F)F)c1.CC(C)c1ccc(F)c(C(C)(F)F)c1.CC(C)c1ccc(F)c(OC(F)F)c1.CC(C)c1cccc(C(C)(F)F)c1.

What is the InChIKey of 4-tert-butyl-2-(difluoromethyl)-1-fluorobenzene;1-chloro-2-(difluoromethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-fluoro-4-propan-2-ylbenzene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;2-(difluoromethoxy)-1-fluoro-4-propan-2-ylbenzene?

The InChIKey is HJFXNCRUNUYDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13F3.C11H14F2.C10H11ClF2O.C10H11F3O/c1-11(2,3)7-4-5-9(12)8(6-7)10(13)14;1-7(2)8-4-5-10(12)9(6-8)11(3,13)14;1-8(2)9-5-4-6-10(7-9)11(3,12)13;2*1-6(2)7-3-4-8(11)9(5-7)14-10(12)13/h4-6,10H,1-3H3;4-7H,1-3H3;4-8H,1-3H3;2*3-6,10H,1-2H3.

What are the key properties of 4-tert-butyl-2-(difluoromethyl)-1-fluorobenzene;1-chloro-2-(difluoromethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-fluoro-4-propan-2-ylbenzene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;2-(difluoromethoxy)-1-fluoro-4-propan-2-ylbenzene?

4-tert-butyl-2-(difluoromethyl)-1-fluorobenzene;1-chloro-2-(difluoromethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-fluoro-4-propan-2-ylbenzene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;2-(difluoromethoxy)-1-fluoro-4-propan-2-ylbenzene has a molecular weight of 1013.50 g/mol, XLogP of 19.66, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(difluoromethyl)-1-fluorobenzene;1-chloro-2-(difluoromethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-fluoro-4-propan-2-ylbenzene;1-(1,1-difluoroethyl)-3-propan-2-ylbenzene;2-(difluoromethoxy)-1-fluoro-4-propan-2-ylbenzene is sourced from PubChem (CID 158495551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).