1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol

C62H70F18O8 — CID 158506806

IUPAC1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol
SMILESCC(C)c1cc(C(F)(F)F)ccc1CO.CC(C)c1cc(C(F)(F)F)ccc1O.CC(C)c1cc(OC(F)(F)F)ccc1CO.CC(C)c1cc(OC(F)(F)F)ccc1O.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H13F3O2.C11H13F3O.C10H11F3O2.3C10H11F3O/c1-7(2)10-5-9(16-11(12,13)14)4-3-8(10)6-15;1-7(2)10-5-9(11(12,13)14)4-3-8(10)6-15;1-6(2)8-5-7(3-4-9(8)14)15-10(11,12)13;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-6(2)8-5-7(10(11,12)13)3-4-9(8)14;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13/h3-5,7,15H,6H2,1-2H3;3-5,7,15H,6H2,1-2H3;3-6,14H,1-2H3;3-7H,1-2H3;3-6,14H,1-2H3;3-7H,1-2H3
InChIKeyHKODXTYNLXCNFL-UHFFFAOYSA-N
MW1285.20 g/mol
LogP20.89
Rot. Bonds12

About 1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol

1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol (PubChem CID 158506806) has the molecular formula C62H70F18O8 and a molecular weight of 1285.20 g/mol. Its IUPAC name is 1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol
PubChem CID158506806
Molecular FormulaC62H70F18O8
Molecular Weight1285.20 g/mol
Exact Mass1284.48
IUPAC Name1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol
SMILESCC(C)c1cc(C(F)(F)F)ccc1CO.CC(C)c1cc(C(F)(F)F)ccc1O.CC(C)c1cc(OC(F)(F)F)ccc1CO.CC(C)c1cc(OC(F)(F)F)ccc1O.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H13F3O2.C11H13F3O.C10H11F3O2.3C10H11F3O/c1-7(2)10-5-9(16-11(12,13)14)4-3-8(10)6-15;1-7(2)10-5-9(11(12,13)14)4-3-8(10)6-15;1-6(2)8-5-7(3-4-9(8)14)15-10(11,12)13;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-6(2)8-5-7(10(11,12)13)3-4-9(8)14;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13/h3-5,7,15H,6H2,1-2H3;3-5,7,15H,6H2,1-2H3;3-6,14H,1-2H3;3-7H,1-2H3;3-6,14H,1-2H3;3-7H,1-2H3
InChIKeyHKODXTYNLXCNFL-UHFFFAOYSA-N
XLogP20.89
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.20
LogP ≤ 520.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of 1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol (CID 158506806) is 1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for 1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for 1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol is CC(C)c1cc(C(F)(F)F)ccc1CO.CC(C)c1cc(C(F)(F)F)ccc1O.CC(C)c1cc(OC(F)(F)F)ccc1CO.CC(C)c1cc(OC(F)(F)F)ccc1O.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol?
The InChIKey is HKODXTYNLXCNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2.C11H13F3O.C10H11F3O2.3C10H11F3O/c1-7(2)10-5-9(16-11(12,13)14)4-3-8(10)6-15;1-7(2)10-5-9(11(12,13)14)4-3-8(10)6-15;1-6(2)8-5-7(3-4-9(8)14)15-10(11,12)13;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-6(2)8-5-7(10(11,12)13)3-4-9(8)14;1-7(2)8-4-3-5-9(6-8)14-10(11,12)13/h3-5,7,15H,6H2,1-2H3;3-5,7,15H,6H2,1-2H3;3-6,14H,1-2H3;3-7H,1-2H3;3-6,14H,1-2H3;3-7H,1-2H3.
What are the key properties of 1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol?
1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol has a molecular weight of 1285.20 g/mol, XLogP of 20.89, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;2-propan-2-yl-4-(trifluoromethoxy)phenol;[2-propan-2-yl-4-(trifluoromethoxy)phenyl]methanol;2-propan-2-yl-4-(trifluoromethyl)phenol;[2-propan-2-yl-4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 158506806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).