tert-butyl formate;2-chloro-1,3-difluorobenzene

C11H13ClF2O2 — CID 174571808

IUPACtert-butyl formate;2-chloro-1,3-difluorobenzene
SMILESCC(C)(C)OC=O.Fc1cccc(F)c1Cl
InChIInChI=1S/C6H3ClF2.C5H10O2/c7-6-4(8)2-1-3-5(6)9;1-5(2,3)7-4-6/h1-3H;4H,1-3H3
InChIKeyOHNVYPRADMPHQR-UHFFFAOYSA-N
MW250.67 g/mol
LogP3.58
Rot. Bonds1

About tert-butyl formate;2-chloro-1,3-difluorobenzene

tert-butyl formate;2-chloro-1,3-difluorobenzene (PubChem CID 174571808) has the molecular formula C11H13ClF2O2 and a molecular weight of 250.67 g/mol. Its IUPAC name is tert-butyl formate;2-chloro-1,3-difluorobenzene.

Molecular Properties

Compound Nametert-butyl formate;2-chloro-1,3-difluorobenzene
PubChem CID174571808
Molecular FormulaC11H13ClF2O2
Molecular Weight250.67 g/mol
Exact Mass250.06
IUPAC Nametert-butyl formate;2-chloro-1,3-difluorobenzene
SMILESCC(C)(C)OC=O.Fc1cccc(F)c1Cl
InChIInChI=1S/C6H3ClF2.C5H10O2/c7-6-4(8)2-1-3-5(6)9;1-5(2,3)7-4-6/h1-3H;4H,1-3H3
InChIKeyOHNVYPRADMPHQR-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.67
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-chloro-1,3-difluorobenzene?
The IUPAC name of tert-butyl formate;2-chloro-1,3-difluorobenzene (CID 174571808) is tert-butyl formate;2-chloro-1,3-difluorobenzene.
What is the SMILES notation for tert-butyl formate;2-chloro-1,3-difluorobenzene?
The canonical SMILES for tert-butyl formate;2-chloro-1,3-difluorobenzene is CC(C)(C)OC=O.Fc1cccc(F)c1Cl.
What is the InChIKey of tert-butyl formate;2-chloro-1,3-difluorobenzene?
The InChIKey is OHNVYPRADMPHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClF2.C5H10O2/c7-6-4(8)2-1-3-5(6)9;1-5(2,3)7-4-6/h1-3H;4H,1-3H3.
What are the key properties of tert-butyl formate;2-chloro-1,3-difluorobenzene?
tert-butyl formate;2-chloro-1,3-difluorobenzene has a molecular weight of 250.67 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-chloro-1,3-difluorobenzene is sourced from PubChem (CID 174571808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).