(3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate

C15H8ClF2NO2 — CID 7382573

IUPAC(3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate
SMILESN#Cc1cccc(COC(=O)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C15H8ClF2NO2/c16-12-6-14(18)13(17)5-11(12)15(20)21-8-10-3-1-2-9(4-10)7-19/h1-6H,8H2
InChIKeyLYVHYYZTSARSIG-UHFFFAOYSA-N
MW307.68 g/mol
LogP3.85
Rot. Bonds3

About (3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate

(3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate (PubChem CID 7382573) has the molecular formula C15H8ClF2NO2 and a molecular weight of 307.68 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate
PubChem CID7382573
Molecular FormulaC15H8ClF2NO2
Molecular Weight307.68 g/mol
Exact Mass307.02
IUPAC Name(3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate
SMILESN#Cc1cccc(COC(=O)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C15H8ClF2NO2/c16-12-6-14(18)13(17)5-11(12)15(20)21-8-10-3-1-2-9(4-10)7-19/h1-6H,8H2
InChIKeyLYVHYYZTSARSIG-UHFFFAOYSA-N
XLogP3.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.68
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(4-cyanophenyl)methyl 2,4-dichloro-5-fluorobenzoate
CID 8648674
(3-cyanophenyl)methyl 2-bromobenzoate
CID 7476786
(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682433
(3-cyanophenyl)methyl 2,5-dimethylbenzoate
CID 8534932
(3-cyanophenyl)methyl 2-benzoylbenzoate
CID 7764333
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7133515
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528271
(3-cyanophenyl)methyl 2-(4-fluorophenoxy)acetate
CID 41383660
3-chloro-2-[(3-cyanophenyl)methoxy]benzoic acid
CID 115955877
prop-2-ynyl 2-chloro-4,5-difluorobenzoate
CID 86639398
(4-cyanophenyl)methyl 2-chloro-5-methylsulfanylbenzoate
CID 2377385

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate?
The IUPAC name of (3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate (CID 7382573) is (3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for (3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for (3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate is N#Cc1cccc(COC(=O)c2cc(F)c(F)cc2Cl)c1.
What is the InChIKey of (3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate?
The InChIKey is LYVHYYZTSARSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF2NO2/c16-12-6-14(18)13(17)5-11(12)15(20)21-8-10-3-1-2-9(4-10)7-19/h1-6H,8H2.
What are the key properties of (3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate?
(3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate has a molecular weight of 307.68 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 7382573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).