butan-1-amine;3,4,5,6-tetrafluorophthalic acid

C12H13F4NO4 — CID 88512457

IUPACbutan-1-amine;3,4,5,6-tetrafluorophthalic acid
SMILESCCCCN.O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C8H2F4O4.C4H11N/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;1-2-3-4-5/h(H,13,14)(H,15,16);2-5H2,1H3
InChIKeyURJLMUMCQFHQRG-UHFFFAOYSA-N
MW311.23 g/mol
LogP2.38
Rot. Bonds4

About butan-1-amine;3,4,5,6-tetrafluorophthalic acid

butan-1-amine;3,4,5,6-tetrafluorophthalic acid (PubChem CID 88512457) has the molecular formula C12H13F4NO4 and a molecular weight of 311.23 g/mol. Its IUPAC name is butan-1-amine;3,4,5,6-tetrafluorophthalic acid.

Molecular Properties

Compound Namebutan-1-amine;3,4,5,6-tetrafluorophthalic acid
PubChem CID88512457
Molecular FormulaC12H13F4NO4
Molecular Weight311.23 g/mol
Exact Mass311.08
IUPAC Namebutan-1-amine;3,4,5,6-tetrafluorophthalic acid
SMILESCCCCN.O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C8H2F4O4.C4H11N/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;1-2-3-4-5/h(H,13,14)(H,15,16);2-5H2,1H3
InChIKeyURJLMUMCQFHQRG-UHFFFAOYSA-N
XLogP2.38
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-1-amine;3,4,5,6-tetrafluorophthalic acid?
The IUPAC name of butan-1-amine;3,4,5,6-tetrafluorophthalic acid (CID 88512457) is butan-1-amine;3,4,5,6-tetrafluorophthalic acid.
What is the SMILES notation for butan-1-amine;3,4,5,6-tetrafluorophthalic acid?
The canonical SMILES for butan-1-amine;3,4,5,6-tetrafluorophthalic acid is CCCCN.O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)O.
What is the InChIKey of butan-1-amine;3,4,5,6-tetrafluorophthalic acid?
The InChIKey is URJLMUMCQFHQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F4O4.C4H11N/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;1-2-3-4-5/h(H,13,14)(H,15,16);2-5H2,1H3.
What are the key properties of butan-1-amine;3,4,5,6-tetrafluorophthalic acid?
butan-1-amine;3,4,5,6-tetrafluorophthalic acid has a molecular weight of 311.23 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;3,4,5,6-tetrafluorophthalic acid is sourced from PubChem (CID 88512457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).