(3,4-difluorophenyl)methyl formate

C8H6F2O2 — CID 87852383

IUPAC(3,4-difluorophenyl)methyl formate
SMILESO=COCc1ccc(F)c(F)c1
InChIInChI=1S/C8H6F2O2/c9-7-2-1-6(3-8(7)10)4-12-5-11/h1-3,5H,4H2
InChIKeyXSTHLUWEEGEODF-UHFFFAOYSA-N
MW172.13 g/mol
LogP1.64
Rot. Bonds3

About (3,4-difluorophenyl)methyl formate

(3,4-difluorophenyl)methyl formate (PubChem CID 87852383) has the molecular formula C8H6F2O2 and a molecular weight of 172.13 g/mol. Its IUPAC name is (3,4-difluorophenyl)methyl formate.

Molecular Properties

Compound Name(3,4-difluorophenyl)methyl formate
PubChem CID87852383
Molecular FormulaC8H6F2O2
Molecular Weight172.13 g/mol
Exact Mass172.03
IUPAC Name(3,4-difluorophenyl)methyl formate
SMILESO=COCc1ccc(F)c(F)c1
InChIInChI=1S/C8H6F2O2/c9-7-2-1-6(3-8(7)10)4-12-5-11/h1-3,5H,4H2
InChIKeyXSTHLUWEEGEODF-UHFFFAOYSA-N
XLogP1.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.13
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-trifluorophenyl)methyl formate
CID 87066177
O-[(3,4-difluorophenyl)methyl]hydroxylamine
CID 19876093
(3,4-difluorophenyl)methylazanium
CID 6951691
3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]benzaldehyde
CID 107738333
[4-(ethenoxymethyl)phenyl]methyl formate
CID 139924907
(E)-N-[(3,4-difluorophenyl)methoxy]ethanimine
CID 59571779
sodium;hydride;(4-hydroxyphenyl)methyl formate
CID 173269022
2-bromo-5-[(3,4-difluorophenyl)methoxy]benzaldehyde
CID 82918902
2-amino-3-(3,4-difluorophenyl)propanal
CID 23499806
1,2-difluoro-4-[(2-fluorophenoxy)methyl]benzene
CID 78846462
5-(3,4-difluorophenyl)pentanal
CID 82255703
[4-(trifluoromethylsulfanyl)phenyl]methyl formate
CID 87851581

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)methyl formate?
The IUPAC name of (3,4-difluorophenyl)methyl formate (CID 87852383) is (3,4-difluorophenyl)methyl formate.
What is the SMILES notation for (3,4-difluorophenyl)methyl formate?
The canonical SMILES for (3,4-difluorophenyl)methyl formate is O=COCc1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorophenyl)methyl formate?
The InChIKey is XSTHLUWEEGEODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O2/c9-7-2-1-6(3-8(7)10)4-12-5-11/h1-3,5H,4H2.
What are the key properties of (3,4-difluorophenyl)methyl formate?
(3,4-difluorophenyl)methyl formate has a molecular weight of 172.13 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)methyl formate is sourced from PubChem (CID 87852383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).