hexyl 4-amino-2,3,5,6-tetrafluorobenzoate

C13H15F4NO2 — CID 102195533

IUPAChexyl 4-amino-2,3,5,6-tetrafluorobenzoate
SMILESCCCCCCOC(=O)c1c(F)c(F)c(N)c(F)c1F
InChIInChI=1S/C13H15F4NO2/c1-2-3-4-5-6-20-13(19)7-8(14)10(16)12(18)11(17)9(7)15/h2-6,18H2,1H3
InChIKeyVPXHXMFKOCTWNI-UHFFFAOYSA-N
MW293.26 g/mol
LogP3.56
Rot. Bonds6

About hexyl 4-amino-2,3,5,6-tetrafluorobenzoate

hexyl 4-amino-2,3,5,6-tetrafluorobenzoate (PubChem CID 102195533) has the molecular formula C13H15F4NO2 and a molecular weight of 293.26 g/mol. Its IUPAC name is hexyl 4-amino-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Namehexyl 4-amino-2,3,5,6-tetrafluorobenzoate
PubChem CID102195533
Molecular FormulaC13H15F4NO2
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC Namehexyl 4-amino-2,3,5,6-tetrafluorobenzoate
SMILESCCCCCCOC(=O)c1c(F)c(F)c(N)c(F)c1F
InChIInChI=1S/C13H15F4NO2/c1-2-3-4-5-6-20-13(19)7-8(14)10(16)12(18)11(17)9(7)15/h2-6,18H2,1H3
InChIKeyVPXHXMFKOCTWNI-UHFFFAOYSA-N
XLogP3.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870
tridecyl 2,6-difluoro-3-methylbenzoate
CID 91726349
pentadecyl 2,6-difluoro-3-methylbenzoate
CID 91726351
diheptadecyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 101318094
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175469455
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
butyl 3-amino-2,6-difluorobenzoate
CID 70315596
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of hexyl 4-amino-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of hexyl 4-amino-2,3,5,6-tetrafluorobenzoate (CID 102195533) is hexyl 4-amino-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for hexyl 4-amino-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for hexyl 4-amino-2,3,5,6-tetrafluorobenzoate is CCCCCCOC(=O)c1c(F)c(F)c(N)c(F)c1F.
What is the InChIKey of hexyl 4-amino-2,3,5,6-tetrafluorobenzoate?
The InChIKey is VPXHXMFKOCTWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2/c1-2-3-4-5-6-20-13(19)7-8(14)10(16)12(18)11(17)9(7)15/h2-6,18H2,1H3.
What are the key properties of hexyl 4-amino-2,3,5,6-tetrafluorobenzoate?
hexyl 4-amino-2,3,5,6-tetrafluorobenzoate has a molecular weight of 293.26 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-amino-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 102195533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).