(S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine

C13H21FNO5P — CID 171191962

IUPAC(S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C13H21FNO5P/c1-5-19-21(16,20-6-2)13(15)9-7-11(17-3)12(18-4)8-10(9)14/h7-8,13H,5-6,15H2,1-4H3/t13-/m0/s1
InChIKeyVXQLEYLGWSHACZ-ZDUSSCGKSA-N
MW321.29 g/mol
LogP3.07
Rot. Bonds8

About (S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine

(S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine (PubChem CID 171191962) has the molecular formula C13H21FNO5P and a molecular weight of 321.29 g/mol. Its IUPAC name is (S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine.

Molecular Properties

Compound Name(S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine
PubChem CID171191962
Molecular FormulaC13H21FNO5P
Molecular Weight321.29 g/mol
Exact Mass321.11
IUPAC Name(S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C13H21FNO5P/c1-5-19-21(16,20-6-2)13(15)9-7-11(17-3)12(18-4)8-10(9)14/h7-8,13H,5-6,15H2,1-4H3/t13-/m0/s1
InChIKeyVXQLEYLGWSHACZ-ZDUSSCGKSA-N
XLogP3.07
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(S)-diethoxyphosphoryl-(2-fluoro-5-methoxyphenyl)methanamine
CID 171191866
(S)-(4-bromo-2,5-dimethoxyphenyl)-diethoxyphosphorylmethanamine
CID 171191976
(S)-diethoxyphosphoryl-(2,5-difluorophenyl)methanamine
CID 171191756
(S)-diethoxyphosphoryl-(2-methoxyphenyl)methanamine
CID 92836108
4-[(S)-amino(diethoxyphosphoryl)methyl]-3-fluorophenol
CID 171191642
(S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine
CID 171191781
4-[(R)-amino(diethoxyphosphoryl)methyl]-3-methoxyphenol
CID 171192094
(R)-diethoxyphosphoryl-(2-methoxy-5-propan-2-ylphenyl)methanamine
CID 171192428
(R)-diethoxyphosphoryl-[2-methoxy-4-(trifluoromethyl)phenyl]methanamine
CID 171192431
(S)-diethoxyphosphoryl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine
CID 171191970
(S)-diethoxyphosphoryl-(2-fluorophenyl)methanamine
CID 171191639
2-ethyl-1-(2-fluoro-4,5-dimethoxyphenyl)butan-1-amine
CID 62867105

Frequently Asked Questions

What is the IUPAC name of (S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine?
The IUPAC name of (S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine (CID 171191962) is (S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine.
What is the SMILES notation for (S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine?
The canonical SMILES for (S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine is CCOP(=O)(OCC)[C@H](N)c1cc(OC)c(OC)cc1F.
What is the InChIKey of (S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine?
The InChIKey is VXQLEYLGWSHACZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21FNO5P/c1-5-19-21(16,20-6-2)13(15)9-7-11(17-3)12(18-4)8-10(9)14/h7-8,13H,5-6,15H2,1-4H3/t13-/m0/s1.
What are the key properties of (S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine?
(S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine has a molecular weight of 321.29 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine is sourced from PubChem (CID 171191962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).