hydroxymethyl 2,6-difluoro-3-propylbenzoate

C11H12F2O3 — CID 174733249

IUPAChydroxymethyl 2,6-difluoro-3-propylbenzoate
SMILESCCCc1ccc(F)c(C(=O)OCO)c1F
InChIInChI=1S/C11H12F2O3/c1-2-3-7-4-5-8(12)9(10(7)13)11(15)16-6-14/h4-5,14H,2-3,6H2,1H3
InChIKeyYKDRFFZCGMKIEA-UHFFFAOYSA-N
MW230.21 g/mol
LogP2.02
Rot. Bonds4

About hydroxymethyl 2,6-difluoro-3-propylbenzoate

hydroxymethyl 2,6-difluoro-3-propylbenzoate (PubChem CID 174733249) has the molecular formula C11H12F2O3 and a molecular weight of 230.21 g/mol. Its IUPAC name is hydroxymethyl 2,6-difluoro-3-propylbenzoate.

Molecular Properties

Compound Namehydroxymethyl 2,6-difluoro-3-propylbenzoate
PubChem CID174733249
Molecular FormulaC11H12F2O3
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Namehydroxymethyl 2,6-difluoro-3-propylbenzoate
SMILESCCCc1ccc(F)c(C(=O)OCO)c1F
InChIInChI=1S/C11H12F2O3/c1-2-3-7-4-5-8(12)9(10(7)13)11(15)16-6-14/h4-5,14H,2-3,6H2,1H3
InChIKeyYKDRFFZCGMKIEA-UHFFFAOYSA-N
XLogP2.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze hydroxymethyl 2,6-difluoro-3-propylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(bromomethyl)-2,6-difluorobenzoate
CID 171016702
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
(2-propylphenyl) 2,6-difluoro-3-methylbenzoate
CID 91722167
ethyl 3-(3-carbamoyl-2,4-difluorophenyl)propanoate
CID 142696968
butyl 3-amino-2,6-difluorobenzoate
CID 70315596
pentadecyl 2,6-difluoro-3-methylbenzoate
CID 91726351
tridecyl 2,6-difluoro-3-methylbenzoate
CID 91726349
ethyl 5-(2,3,4-trifluorophenyl)pentanoate
CID 67632318
1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate
CID 139826733
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
(2,3-difluoro-4-propylphenyl) 4-propylbenzoate
CID 54565764

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 2,6-difluoro-3-propylbenzoate?
The IUPAC name of hydroxymethyl 2,6-difluoro-3-propylbenzoate (CID 174733249) is hydroxymethyl 2,6-difluoro-3-propylbenzoate.
What is the SMILES notation for hydroxymethyl 2,6-difluoro-3-propylbenzoate?
The canonical SMILES for hydroxymethyl 2,6-difluoro-3-propylbenzoate is CCCc1ccc(F)c(C(=O)OCO)c1F.
What is the InChIKey of hydroxymethyl 2,6-difluoro-3-propylbenzoate?
The InChIKey is YKDRFFZCGMKIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3/c1-2-3-7-4-5-8(12)9(10(7)13)11(15)16-6-14/h4-5,14H,2-3,6H2,1H3.
What are the key properties of hydroxymethyl 2,6-difluoro-3-propylbenzoate?
hydroxymethyl 2,6-difluoro-3-propylbenzoate has a molecular weight of 230.21 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 2,6-difluoro-3-propylbenzoate is sourced from PubChem (CID 174733249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).