4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid

C23H28FNO2 — CID 118343109

IUPAC4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid
SMILESCCN(c1ccc(C(=O)O)c(F)c1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H28FNO2/c1-6-25(16-7-9-17(21(26)27)20(24)14-16)15-8-10-18-19(13-15)23(4,5)12-11-22(18,2)3/h7-10,13-14H,6,11-12H2,1-5H3,(H,26,27)
InChIKeyUZHOUGDPNITXRQ-UHFFFAOYSA-N
MW369.48 g/mol
LogP6.03
Rot. Bonds4

About 4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid

4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid (PubChem CID 118343109) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid
PubChem CID118343109
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid
SMILESCCN(c1ccc(C(=O)O)c(F)c1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H28FNO2/c1-6-25(16-7-9-17(21(26)27)20(24)14-16)15-8-10-18-19(13-15)23(4,5)12-11-22(18,2)3/h7-10,13-14H,6,11-12H2,1-5H3,(H,26,27)
InChIKeyUZHOUGDPNITXRQ-UHFFFAOYSA-N
XLogP6.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid (CID 118343109) is 4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid is CCN(c1ccc(C(=O)O)c(F)c1)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid?
The InChIKey is UZHOUGDPNITXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-6-25(16-7-9-17(21(26)27)20(24)14-16)15-8-10-18-19(13-15)23(4,5)12-11-22(18,2)3/h7-10,13-14H,6,11-12H2,1-5H3,(H,26,27).
What are the key properties of 4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid?
4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid has a molecular weight of 369.48 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 118343109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).