4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid

C16H13F2NO3 — CID 53228380

IUPAC4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid
SMILESCCNC(=O)c1ccc(-c2ccc(C(=O)O)cc2F)cc1F
InChIInChI=1S/C16H13F2NO3/c1-2-19-15(20)12-6-3-9(7-14(12)18)11-5-4-10(16(21)22)8-13(11)17/h3-8H,2H2,1H3,(H,19,20)(H,21,22)
InChIKeySAYVLHHQWKCPEV-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.08
Rot. Bonds4

About 4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid

4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid (PubChem CID 53228380) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is 4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid
PubChem CID53228380
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid
SMILESCCNC(=O)c1ccc(-c2ccc(C(=O)O)cc2F)cc1F
InChIInChI=1S/C16H13F2NO3/c1-2-19-15(20)12-6-3-9(7-14(12)18)11-5-4-10(16(21)22)8-13(11)17/h3-8H,2H2,1H3,(H,19,20)(H,21,22)
InChIKeySAYVLHHQWKCPEV-UHFFFAOYSA-N
XLogP3.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid (CID 53228380) is 4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid is CCNC(=O)c1ccc(-c2ccc(C(=O)O)cc2F)cc1F.
What is the InChIKey of 4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid?
The InChIKey is SAYVLHHQWKCPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c1-2-19-15(20)12-6-3-9(7-14(12)18)11-5-4-10(16(21)22)8-13(11)17/h3-8H,2H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid?
4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid has a molecular weight of 305.28 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethylcarbamoyl)-3-fluorophenyl]-3-fluorobenzoic acid is sourced from PubChem (CID 53228380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).