aniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid

C27H20F5NO4 — CID 159365610

IUPACaniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid
SMILESNc1ccccc1.O=C(O)c1ccc(F)c(F)c1Cc1ccccc1.O=C(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H10F2O2.C7H3F3O2.C6H7N/c15-12-7-6-10(14(17)18)11(13(12)16)8-9-4-2-1-3-5-9;8-4-2-1-3(7(11)12)5(9)6(4)10;7-6-4-2-1-3-5-6/h1-7H,8H2,(H,17,18);1-2H,(H,11,12);1-5H,7H2
InChIKeyLJCAJFYPEKSYQM-UHFFFAOYSA-N
MW517.45 g/mol
LogP6.32
Rot. Bonds4

About aniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid

aniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid (PubChem CID 159365610) has the molecular formula C27H20F5NO4 and a molecular weight of 517.45 g/mol. Its IUPAC name is aniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid.

Molecular Properties

Compound Nameaniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid
PubChem CID159365610
Molecular FormulaC27H20F5NO4
Molecular Weight517.45 g/mol
Exact Mass517.13
IUPAC Nameaniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid
SMILESNc1ccccc1.O=C(O)c1ccc(F)c(F)c1Cc1ccccc1.O=C(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C14H10F2O2.C7H3F3O2.C6H7N/c15-12-7-6-10(14(17)18)11(13(12)16)8-9-4-2-1-3-5-9;8-4-2-1-3(7(11)12)5(9)6(4)10;7-6-4-2-1-3-5-6/h1-7H,8H2,(H,17,18);1-2H,(H,11,12);1-5H,7H2
InChIKeyLJCAJFYPEKSYQM-UHFFFAOYSA-N
XLogP6.32
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.45
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-benzyl-3,4-difluorophenyl)methanone;hydrazine
CID 174304693
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CID 139623097
benzamide;2,3,4-trifluorobenzoic acid
CID 158159463
3-benzylbenzene-1,2,4-tricarboxylic acid
CID 175791914
2-benzyl-3,4-dihydroxybenzoic acid
CID 22593474
2,3,4-trifluoro-N-phenylmethoxybenzamide
CID 79749238
3,4-difluoro-2-phenylmethoxybenzoic acid
CID 151244602
3,4-dibenzyl-2-fluorobenzamide
CID 69484098
N-[(3-aminophenyl)methyl]-2,3,4-trifluoro-N-methylbenzamide
CID 79757071
2,3,4-trifluoro-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 108539998
aniline;4-benzylbenzoic acid;4-bromobenzoic acid
CID 159252430
2-bromo-3,4-difluorobenzoic acid
CID 22621204

Frequently Asked Questions

What is the IUPAC name of aniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid?
The IUPAC name of aniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid (CID 159365610) is aniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid.
What is the SMILES notation for aniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid?
The canonical SMILES for aniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid is Nc1ccccc1.O=C(O)c1ccc(F)c(F)c1Cc1ccccc1.O=C(O)c1ccc(F)c(F)c1F.
What is the InChIKey of aniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid?
The InChIKey is LJCAJFYPEKSYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2O2.C7H3F3O2.C6H7N/c15-12-7-6-10(14(17)18)11(13(12)16)8-9-4-2-1-3-5-9;8-4-2-1-3(7(11)12)5(9)6(4)10;7-6-4-2-1-3-5-6/h1-7H,8H2,(H,17,18);1-2H,(H,11,12);1-5H,7H2.
What are the key properties of aniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid?
aniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid has a molecular weight of 517.45 g/mol, XLogP of 6.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;2-benzyl-3,4-difluorobenzoic acid;2,3,4-trifluorobenzoic acid is sourced from PubChem (CID 159365610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).