4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid

C14H20FNO5 — CID 2934931

IUPAC4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid
SMILESCN(C)CCCCOc1ccc(F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C12H18FNO.C2H2O4/c1-14(2)9-3-4-10-15-12-7-5-11(13)6-8-12;3-1(4)2(5)6/h5-8H,3-4,9-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLBILPKWQSAYQBU-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.70
Rot. Bonds6

About 4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid

4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid (PubChem CID 2934931) has the molecular formula C14H20FNO5 and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid
PubChem CID2934931
Molecular FormulaC14H20FNO5
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid
SMILESCN(C)CCCCOc1ccc(F)cc1.O=C(O)C(=O)O
InChIInChI=1S/C12H18FNO.C2H2O4/c1-14(2)9-3-4-10-15-12-7-5-11(13)6-8-12;3-1(4)2(5)6/h5-8H,3-4,9-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLBILPKWQSAYQBU-UHFFFAOYSA-N
XLogP1.70
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid?
The IUPAC name of 4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid (CID 2934931) is 4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid.
What is the SMILES notation for 4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid?
The canonical SMILES for 4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid is CN(C)CCCCOc1ccc(F)cc1.O=C(O)C(=O)O.
What is the InChIKey of 4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid?
The InChIKey is LBILPKWQSAYQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO.C2H2O4/c1-14(2)9-3-4-10-15-12-7-5-11(13)6-8-12;3-1(4)2(5)6/h5-8H,3-4,9-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid?
4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid has a molecular weight of 301.31 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenoxy)-N,N-dimethylbutan-1-amine;oxalic acid is sourced from PubChem (CID 2934931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).