(4-carbamoylphenyl)methyl 2,6-difluorobenzoate

C15H11F2NO3 — CID 27313401

IUPAC(4-carbamoylphenyl)methyl 2,6-difluorobenzoate
SMILESNC(=O)c1ccc(COC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C15H11F2NO3/c16-11-2-1-3-12(17)13(11)15(20)21-8-9-4-6-10(7-5-9)14(18)19/h1-7H,8H2,(H2,18,19)
InChIKeyOWOOUNJEWSCDCT-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.42
Rot. Bonds4

About (4-carbamoylphenyl)methyl 2,6-difluorobenzoate

(4-carbamoylphenyl)methyl 2,6-difluorobenzoate (PubChem CID 27313401) has the molecular formula C15H11F2NO3 and a molecular weight of 291.25 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl 2,6-difluorobenzoate
PubChem CID27313401
Molecular FormulaC15H11F2NO3
Molecular Weight291.25 g/mol
Exact Mass291.07
IUPAC Name(4-carbamoylphenyl)methyl 2,6-difluorobenzoate
SMILESNC(=O)c1ccc(COC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C15H11F2NO3/c16-11-2-1-3-12(17)13(11)15(20)21-8-9-4-6-10(7-5-9)14(18)19/h1-7H,8H2,(H2,18,19)
InChIKeyOWOOUNJEWSCDCT-UHFFFAOYSA-N
XLogP2.42
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-(aminomethyl)benzoate
CID 571728
Methyl 4-(hydrazinecarbonyl)benzoate
CID 596004
4-[(2,2,3,3-Tetrafluoropropoxy)methyl]benzohydrazide
CID 844060
N-[(4-methylphenyl)methoxy]benzamide
CID 2366824
Methyl 4-(aminomethyl)benzoate hydrochloride
CID 2729253
Ethyl 4-(aminomethyl)benzoate
CID 436161
4-[(2,2,2-Trifluoroethoxy)methyl]benzohydrazide
CID 3611837
Ethyl 4-{[(4-methylbenzyl)amino]methyl}benzoate
CID 5019647
Ethyl 4-[(benzylamino)methyl]benzoate
CID 5053991
2-[(4-Fluorobenzoyl)amino]ethyl 4-fluorobenzoate
CID 22310468
Dibenzhydroxamic acid
CID 94873
3-(3-Carbamoyl-phenyl)-acrylic acid benzyl ester
CID 10540769

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl 2,6-difluorobenzoate?
The IUPAC name of (4-carbamoylphenyl)methyl 2,6-difluorobenzoate (CID 27313401) is (4-carbamoylphenyl)methyl 2,6-difluorobenzoate.
What is the SMILES notation for (4-carbamoylphenyl)methyl 2,6-difluorobenzoate?
The canonical SMILES for (4-carbamoylphenyl)methyl 2,6-difluorobenzoate is NC(=O)c1ccc(COC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of (4-carbamoylphenyl)methyl 2,6-difluorobenzoate?
The InChIKey is OWOOUNJEWSCDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO3/c16-11-2-1-3-12(17)13(11)15(20)21-8-9-4-6-10(7-5-9)14(18)19/h1-7H,8H2,(H2,18,19).
What are the key properties of (4-carbamoylphenyl)methyl 2,6-difluorobenzoate?
(4-carbamoylphenyl)methyl 2,6-difluorobenzoate has a molecular weight of 291.25 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl 2,6-difluorobenzoate is sourced from PubChem (CID 27313401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).