[(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid

C15H17FNO4P — CID 42950558

IUPAC[(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid
SMILESCOc1ccc(C(NCc2ccccc2)P(=O)(O)O)cc1F
InChIInChI=1S/C15H17FNO4P/c1-21-14-8-7-12(9-13(14)16)15(22(18,19)20)17-10-11-5-3-2-4-6-11/h2-9,15,17H,10H2,1H3,(H2,18,19,20)
InChIKeyGSUCFPRHIVDNOZ-UHFFFAOYSA-N
MW325.28 g/mol
LogP2.80
Rot. Bonds6

About [(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid

[(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid (PubChem CID 42950558) has the molecular formula C15H17FNO4P and a molecular weight of 325.28 g/mol. Its IUPAC name is [(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid.

Molecular Properties

Compound Name[(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid
PubChem CID42950558
Molecular FormulaC15H17FNO4P
Molecular Weight325.28 g/mol
Exact Mass325.09
IUPAC Name[(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid
SMILESCOc1ccc(C(NCc2ccccc2)P(=O)(O)O)cc1F
InChIInChI=1S/C15H17FNO4P/c1-21-14-8-7-12(9-13(14)16)15(22(18,19)20)17-10-11-5-3-2-4-6-11/h2-9,15,17H,10H2,1H3,(H2,18,19,20)
InChIKeyGSUCFPRHIVDNOZ-UHFFFAOYSA-N
XLogP2.80
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.80
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

acetic acid;[(benzylamino)-naphthalen-2-ylmethyl]phosphonic acid
CID 71349459
N-benzyl-1-dimethoxyphosphoryl-1-(4-fluorophenyl)methanamine
CID 563390
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 55257635
(1R)-N-benzyl-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanamine
CID 29037552
[1-(3-fluoro-4-methoxyphenyl)-2-phenylethyl]hydrazine
CID 105195319
2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-N-(2-phenylpropyl)acetamide
CID 47011194
(1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine
CID 139054525
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667211
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667212
(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 104941201
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2-phenoxyacetamide
CID 9051371

Frequently Asked Questions

What is the IUPAC name of [(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid?
The IUPAC name of [(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid (CID 42950558) is [(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid.
What is the SMILES notation for [(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid?
The canonical SMILES for [(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid is COc1ccc(C(NCc2ccccc2)P(=O)(O)O)cc1F.
What is the InChIKey of [(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid?
The InChIKey is GSUCFPRHIVDNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FNO4P/c1-21-14-8-7-12(9-13(14)16)15(22(18,19)20)17-10-11-5-3-2-4-6-11/h2-9,15,17H,10H2,1H3,(H2,18,19,20).
What are the key properties of [(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid?
[(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid has a molecular weight of 325.28 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(benzylamino)-(3-fluoro-4-methoxyphenyl)methyl]phosphonic acid is sourced from PubChem (CID 42950558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).