2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

C19H23BFNO4 — CID 143291706

IUPAC2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2ccc(C(=O)O)c(NC3=CCC(F)C=C3)c2)OC1(C)C
InChIInChI=1S/C19H23BFNO4/c1-18(2)19(3,4)26-20(25-18)12-5-10-15(17(23)24)16(11-12)22-14-8-6-13(21)7-9-14/h5-6,8-11,13,22H,7H2,1-4H3,(H,23,24)
InChIKeyXPNSVXWLTKTXQV-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.28
Rot. Bonds4

About 2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (PubChem CID 143291706) has the molecular formula C19H23BFNO4 and a molecular weight of 359.21 g/mol. Its IUPAC name is 2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
PubChem CID143291706
Molecular FormulaC19H23BFNO4
Molecular Weight359.21 g/mol
Exact Mass359.17
IUPAC Name2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
SMILESCC1(C)OB(c2ccc(C(=O)O)c(NC3=CCC(F)C=C3)c2)OC1(C)C
InChIInChI=1S/C19H23BFNO4/c1-18(2)19(3,4)26-20(25-18)12-5-10-15(17(23)24)16(11-12)22-14-8-6-13(21)7-9-14/h5-6,8-11,13,22H,7H2,1-4H3,(H,23,24)
InChIKeyXPNSVXWLTKTXQV-UHFFFAOYSA-N
XLogP3.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The IUPAC name of 2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid (CID 143291706) is 2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid.
What is the SMILES notation for 2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The canonical SMILES for 2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is CC1(C)OB(c2ccc(C(=O)O)c(NC3=CCC(F)C=C3)c2)OC1(C)C.
What is the InChIKey of 2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
The InChIKey is XPNSVXWLTKTXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BFNO4/c1-18(2)19(3,4)26-20(25-18)12-5-10-15(17(23)24)16(11-12)22-14-8-6-13(21)7-9-14/h5-6,8-11,13,22H,7H2,1-4H3,(H,23,24).
What are the key properties of 2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid?
2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid has a molecular weight of 359.21 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorocyclohexa-1,5-dien-1-yl)amino]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid is sourced from PubChem (CID 143291706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).