4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid

C21H20Cl2FN3O2 — CID 118017491

IUPAC4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid
SMILESCN(C1=C(NCc2c(Cl)cccc2Cl)CC(N)C=C1)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C21H20Cl2FN3O2/c1-27(19-7-5-12(21(28)29)9-17(19)24)20-8-6-13(25)10-18(20)26-11-14-15(22)3-2-4-16(14)23/h2-9,13,26H,10-11,25H2,1H3,(H,28,29)
InChIKeyCZVBXBQXEDANGX-UHFFFAOYSA-N
MW436.31 g/mol
LogP4.56
Rot. Bonds6

About 4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid

4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid (PubChem CID 118017491) has the molecular formula C21H20Cl2FN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is 4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid
PubChem CID118017491
Molecular FormulaC21H20Cl2FN3O2
Molecular Weight436.31 g/mol
Exact Mass435.09
IUPAC Name4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid
SMILESCN(C1=C(NCc2c(Cl)cccc2Cl)CC(N)C=C1)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C21H20Cl2FN3O2/c1-27(19-7-5-12(21(28)29)9-17(19)24)20-8-6-13(25)10-18(20)26-11-14-15(22)3-2-4-16(14)23/h2-9,13,26H,10-11,25H2,1H3,(H,28,29)
InChIKeyCZVBXBQXEDANGX-UHFFFAOYSA-N
XLogP4.56
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid (CID 118017491) is 4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid is CN(C1=C(NCc2c(Cl)cccc2Cl)CC(N)C=C1)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid?
The InChIKey is CZVBXBQXEDANGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O2/c1-27(19-7-5-12(21(28)29)9-17(19)24)20-8-6-13(25)10-18(20)26-11-14-15(22)3-2-4-16(14)23/h2-9,13,26H,10-11,25H2,1H3,(H,28,29).
What are the key properties of 4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid?
4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid has a molecular weight of 436.31 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-2-[(2,6-dichlorophenyl)methylamino]cyclohexa-1,5-dien-1-yl]-methylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 118017491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).