methyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate

C10H9ClF2O3 — CID 102451422

IUPACmethyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate
SMILESCOC(=O)c1c(O)cc(C)cc1C(F)(F)Cl
InChIInChI=1S/C10H9ClF2O3/c1-5-3-6(10(11,12)13)8(7(14)4-5)9(15)16-2/h3-4,14H,1-2H3
InChIKeyDOIXSIKSYNOBCR-UHFFFAOYSA-N
MW250.63 g/mol
LogP2.78
Rot. Bonds2

About methyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate

methyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate (PubChem CID 102451422) has the molecular formula C10H9ClF2O3 and a molecular weight of 250.63 g/mol. Its IUPAC name is methyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate
PubChem CID102451422
Molecular FormulaC10H9ClF2O3
Molecular Weight250.63 g/mol
Exact Mass250.02
IUPAC Namemethyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate
SMILESCOC(=O)c1c(O)cc(C)cc1C(F)(F)Cl
InChIInChI=1S/C10H9ClF2O3/c1-5-3-6(10(11,12)13)8(7(14)4-5)9(15)16-2/h3-4,14H,1-2H3
InChIKeyDOIXSIKSYNOBCR-UHFFFAOYSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.63
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
methyl 2-cyano-6-hydroxy-4-methylbenzoate
CID 130822835
methyl 2-(4-chlorophenyl)-6-hydroxy-4-methylbenzoate
CID 102035731
methyl 4-hydroxy-2,6-bis(trifluoromethyl)benzoate
CID 134639096
methyl 2-bromo-3-hydroxy-5-methylbenzoate
CID 86112744
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3,4-dimethoxybenzoate
CID 139683769
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
CID 11499546
methyl 2,6-diamino-4-methylbenzoate
CID 57005581
methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 142962501
methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
CID 131318354
methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
CID 15370697

Frequently Asked Questions

What is the IUPAC name of methyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate?
The IUPAC name of methyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate (CID 102451422) is methyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate.
What is the SMILES notation for methyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate?
The canonical SMILES for methyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate is COC(=O)c1c(O)cc(C)cc1C(F)(F)Cl.
What is the InChIKey of methyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate?
The InChIKey is DOIXSIKSYNOBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O3/c1-5-3-6(10(11,12)13)8(7(14)4-5)9(15)16-2/h3-4,14H,1-2H3.
What are the key properties of methyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate?
methyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate has a molecular weight of 250.63 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[chloro(difluoro)methyl]-6-hydroxy-4-methylbenzoate is sourced from PubChem (CID 102451422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).