[[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid

C12H13FNO3PS — CID 42950565

IUPAC[[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid
SMILESO=P(O)(O)C(NCc1ccc(F)cc1)c1ccsc1
InChIInChI=1S/C12H13FNO3PS/c13-11-3-1-9(2-4-11)7-14-12(18(15,16)17)10-5-6-19-8-10/h1-6,8,12,14H,7H2,(H2,15,16,17)
InChIKeyLWBHGUAQXRQCCN-UHFFFAOYSA-N
MW301.28 g/mol
LogP2.85
Rot. Bonds5

About [[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid

[[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid (PubChem CID 42950565) has the molecular formula C12H13FNO3PS and a molecular weight of 301.28 g/mol. Its IUPAC name is [[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid.

Molecular Properties

Compound Name[[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid
PubChem CID42950565
Molecular FormulaC12H13FNO3PS
Molecular Weight301.28 g/mol
Exact Mass301.03
IUPAC Name[[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid
SMILESO=P(O)(O)C(NCc1ccc(F)cc1)c1ccsc1
InChIInChI=1S/C12H13FNO3PS/c13-11-3-1-9(2-4-11)7-14-12(18(15,16)17)10-5-6-19-8-10/h1-6,8,12,14H,7H2,(H2,15,16,17)
InChIKeyLWBHGUAQXRQCCN-UHFFFAOYSA-N
XLogP2.85
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 1817785
Tifacogin
CID 961320
N-benzylthiophene-2-carbothioamide
CID 5298964
N-[2-(4-fluorophenyl)ethyl]-N-[(3-methyl-2-thienyl)methyl]amine
CID 1817795
N-benzyl(5-methyl-2-thienyl)methanamine
CID 4721388
2-(4-fluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 1817787
N-[2-(2-fluorophenyl)ethyl]-N-[(3-methyl-2-thienyl)methyl]amine
CID 1817793
1-(4-fluorophenyl)-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 94897962
2-Thenylamine, alpha-benzyl-, hydrochloride
CID 17290304
2-phenyl-N-(thiophen-2-ylmethyl)ethanamine
CID 2060827
3-phenyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 28646753
(E)-N-benzyl-3-thiophen-2-ylprop-2-en-1-amine
CID 101129535

Frequently Asked Questions

What is the IUPAC name of [[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid?
The IUPAC name of [[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid (CID 42950565) is [[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid.
What is the SMILES notation for [[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid?
The canonical SMILES for [[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid is O=P(O)(O)C(NCc1ccc(F)cc1)c1ccsc1.
What is the InChIKey of [[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid?
The InChIKey is LWBHGUAQXRQCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FNO3PS/c13-11-3-1-9(2-4-11)7-14-12(18(15,16)17)10-5-6-19-8-10/h1-6,8,12,14H,7H2,(H2,15,16,17).
What are the key properties of [[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid?
[[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid has a molecular weight of 301.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(4-fluorophenyl)methylamino]-thiophen-3-ylmethyl]phosphonic acid is sourced from PubChem (CID 42950565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).