1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine

C93H135ClF5N — CID 157318154

IUPAC1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine
SMILESC.C.C.C.CC(C)c1c(F)cccc1Cl.CC(C)c1ccccc1C(C)F.CC(C)c1cccnc1C(F)(F)F.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C
InChIInChI=1S/C11H15F.6C10H14.C9H10ClF.C9H10F3N.4CH4/c1-8(2)10-6-4-5-7-11(10)9(3)12;6*1-8(2)10-7-5-4-6-9(10)3;1-6(2)9-7(10)4-3-5-8(9)11;1-6(2)7-4-3-5-13-8(7)9(10,11)12;;;;/h4-9H,1-3H3;6*4-8H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;4*1H4
InChIKeyBDVSSRNWFVBHCY-UHFFFAOYSA-N
MW1397.55 g/mol
LogP31.92
Rot. Bonds10

About 1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine

1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine (PubChem CID 157318154) has the molecular formula C93H135ClF5N and a molecular weight of 1397.55 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine
PubChem CID157318154
Molecular FormulaC93H135ClF5N
Molecular Weight1397.55 g/mol
Exact Mass1396.02
IUPAC Name1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine
SMILESC.C.C.C.CC(C)c1c(F)cccc1Cl.CC(C)c1ccccc1C(C)F.CC(C)c1cccnc1C(F)(F)F.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C
InChIInChI=1S/C11H15F.6C10H14.C9H10ClF.C9H10F3N.4CH4/c1-8(2)10-6-4-5-7-11(10)9(3)12;6*1-8(2)10-7-5-4-6-9(10)3;1-6(2)9-7(10)4-3-5-8(9)11;1-6(2)7-4-3-5-13-8(7)9(10,11)12;;;;/h4-9H,1-3H3;6*4-8H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;4*1H4
InChIKeyBDVSSRNWFVBHCY-UHFFFAOYSA-N
XLogP31.92
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001397.55
LogP ≤ 531.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine?
The IUPAC name of 1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine (CID 157318154) is 1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine?
The canonical SMILES for 1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine is C.C.C.C.CC(C)c1c(F)cccc1Cl.CC(C)c1ccccc1C(C)F.CC(C)c1cccnc1C(F)(F)F.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.
What is the InChIKey of 1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine?
The InChIKey is BDVSSRNWFVBHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F.6C10H14.C9H10ClF.C9H10F3N.4CH4/c1-8(2)10-6-4-5-7-11(10)9(3)12;6*1-8(2)10-7-5-4-6-9(10)3;1-6(2)9-7(10)4-3-5-8(9)11;1-6(2)7-4-3-5-13-8(7)9(10,11)12;;;;/h4-9H,1-3H3;6*4-8H,1-3H3;3-6H,1-2H3;3-6H,1-2H3;4*1H4.
What are the key properties of 1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine?
1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine has a molecular weight of 1397.55 g/mol, XLogP of 31.92, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-propan-2-ylbenzene;1-(1-fluoroethyl)-2-propan-2-ylbenzene;methane;hexakis(1-methyl-2-propan-2-ylbenzene);3-propan-2-yl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 157318154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).