4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid

C25H34FNO2 — CID 135158008

IUPAC4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid
SMILESCCCCC(C)(C)c1cc(C)c(N(CC)c2ccc(C(=O)O)c(F)c2)cc1CC
InChIInChI=1S/C25H34FNO2/c1-7-10-13-25(5,6)21-14-17(4)23(15-18(21)8-2)27(9-3)19-11-12-20(24(28)29)22(26)16-19/h11-12,14-16H,7-10,13H2,1-6H3,(H,28,29)
InChIKeyMRGHCKGKTWSAAZ-UHFFFAOYSA-N
MW399.55 g/mol
LogP7.02
Rot. Bonds9

About 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid

4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid (PubChem CID 135158008) has the molecular formula C25H34FNO2 and a molecular weight of 399.55 g/mol. Its IUPAC name is 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid
PubChem CID135158008
Molecular FormulaC25H34FNO2
Molecular Weight399.55 g/mol
Exact Mass399.26
IUPAC Name4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid
SMILESCCCCC(C)(C)c1cc(C)c(N(CC)c2ccc(C(=O)O)c(F)c2)cc1CC
InChIInChI=1S/C25H34FNO2/c1-7-10-13-25(5,6)21-14-17(4)23(15-18(21)8-2)27(9-3)19-11-12-20(24(28)29)22(26)16-19/h11-12,14-16H,7-10,13H2,1-6H3,(H,28,29)
InChIKeyMRGHCKGKTWSAAZ-UHFFFAOYSA-N
XLogP7.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.55
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid?
The IUPAC name of 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid (CID 135158008) is 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid is CCCCC(C)(C)c1cc(C)c(N(CC)c2ccc(C(=O)O)c(F)c2)cc1CC.
What is the InChIKey of 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid?
The InChIKey is MRGHCKGKTWSAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FNO2/c1-7-10-13-25(5,6)21-14-17(4)23(15-18(21)8-2)27(9-3)19-11-12-20(24(28)29)22(26)16-19/h11-12,14-16H,7-10,13H2,1-6H3,(H,28,29).
What are the key properties of 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid?
4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid has a molecular weight of 399.55 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N,5-diethyl-2-methyl-4-(2-methylhexan-2-yl)anilino]-2-fluorobenzoic acid is sourced from PubChem (CID 135158008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).