2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid

C33H37BrF6O10 — CID 165067170

IUPAC2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid
SMILESCC(C)Br.CC(C)Oc1cc(C(=O)O)ccc1OC(F)F.CC(C)Oc1cc(C=O)ccc1OC(F)F.O=Cc1ccc(OC(F)F)c(O)c1
InChIInChI=1S/C11H12F2O4.C11H12F2O3.C8H6F2O3.C3H7Br/c1-6(2)16-9-5-7(10(14)15)3-4-8(9)17-11(12)13;1-7(2)15-10-5-8(6-14)3-4-9(10)16-11(12)13;9-8(10)13-7-2-1-5(4-11)3-6(7)12;1-3(2)4/h3-6,11H,1-2H3,(H,14,15);3-7,11H,1-2H3;1-4,8,12H;3H,1-2H3
InChIKeySDUWGDLHBSKWNC-UHFFFAOYSA-N
MW787.54 g/mol
LogP9.26
Rot. Bonds13

About 2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid

2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid (PubChem CID 165067170) has the molecular formula C33H37BrF6O10 and a molecular weight of 787.54 g/mol. Its IUPAC name is 2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid
PubChem CID165067170
Molecular FormulaC33H37BrF6O10
Molecular Weight787.54 g/mol
Exact Mass786.15
IUPAC Name2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid
SMILESCC(C)Br.CC(C)Oc1cc(C(=O)O)ccc1OC(F)F.CC(C)Oc1cc(C=O)ccc1OC(F)F.O=Cc1ccc(OC(F)F)c(O)c1
InChIInChI=1S/C11H12F2O4.C11H12F2O3.C8H6F2O3.C3H7Br/c1-6(2)16-9-5-7(10(14)15)3-4-8(9)17-11(12)13;1-7(2)15-10-5-8(6-14)3-4-9(10)16-11(12)13;9-8(10)13-7-2-1-5(4-11)3-6(7)12;1-3(2)4/h3-6,11H,1-2H3,(H,14,15);3-7,11H,1-2H3;1-4,8,12H;3H,1-2H3
InChIKeySDUWGDLHBSKWNC-UHFFFAOYSA-N
XLogP9.26
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.54
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid with MolForge

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Related Compounds

4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde
CID 21187955
4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 59224129
4-(difluoromethoxy)-3-formylbenzoic acid
CID 126827729
3-propan-2-yloxy-4-(trifluoromethoxy)benzoic acid
CID 164893526
3-propan-2-yloxy-4-(trifluoromethoxy)benzaldehyde
CID 164893527
4-bromo-3-(difluoromethoxy)benzoic acid;ethane
CID 144822907
4-(difluoromethoxy)-3-(2,2,2-trifluoroethoxy)benzaldehyde
CID 19705430
2-(difluoromethoxy)-6-hydroxyterephthalaldehyde
CID 171027872
4-(difluoromethoxy)-3-propan-2-yloxybenzamide;methyl acetate
CID 175553147
3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid
CID 66604449
3-bromo-4-(difluoromethoxy)benzaldehyde;ethane
CID 177032368
4-bromo-3-(difluoromethoxy)benzaldehyde
CID 170359480

Frequently Asked Questions

What is the IUPAC name of 2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid?
The IUPAC name of 2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid (CID 165067170) is 2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid.
What is the SMILES notation for 2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid?
The canonical SMILES for 2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid is CC(C)Br.CC(C)Oc1cc(C(=O)O)ccc1OC(F)F.CC(C)Oc1cc(C=O)ccc1OC(F)F.O=Cc1ccc(OC(F)F)c(O)c1.
What is the InChIKey of 2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid?
The InChIKey is SDUWGDLHBSKWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4.C11H12F2O3.C8H6F2O3.C3H7Br/c1-6(2)16-9-5-7(10(14)15)3-4-8(9)17-11(12)13;1-7(2)15-10-5-8(6-14)3-4-9(10)16-11(12)13;9-8(10)13-7-2-1-5(4-11)3-6(7)12;1-3(2)4/h3-6,11H,1-2H3,(H,14,15);3-7,11H,1-2H3;1-4,8,12H;3H,1-2H3.
What are the key properties of 2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid?
2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid has a molecular weight of 787.54 g/mol, XLogP of 9.26, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropane;4-(difluoromethoxy)-3-hydroxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde;4-(difluoromethoxy)-3-propan-2-yloxybenzoic acid is sourced from PubChem (CID 165067170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).