(S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine

C11H15F3NO3P — CID 171191781

IUPAC(S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(F)cc(F)c1F
InChIInChI=1S/C11H15F3NO3P/c1-3-17-19(16,18-4-2)11(15)8-5-7(12)6-9(13)10(8)14/h5-6,11H,3-4,15H2,1-2H3/t11-/m0/s1
InChIKeyCZOGYGZIBDQDBF-NSHDSACASA-N
MW297.21 g/mol
LogP3.33
Rot. Bonds6

About (S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine

(S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine (PubChem CID 171191781) has the molecular formula C11H15F3NO3P and a molecular weight of 297.21 g/mol. Its IUPAC name is (S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine.

Molecular Properties

Compound Name(S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine
PubChem CID171191781
Molecular FormulaC11H15F3NO3P
Molecular Weight297.21 g/mol
Exact Mass297.07
IUPAC Name(S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(F)cc(F)c1F
InChIInChI=1S/C11H15F3NO3P/c1-3-17-19(16,18-4-2)11(15)8-5-7(12)6-9(13)10(8)14/h5-6,11H,3-4,15H2,1-2H3/t11-/m0/s1
InChIKeyCZOGYGZIBDQDBF-NSHDSACASA-N
XLogP3.33
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-diethoxyphosphoryl-(2,5-difluorophenyl)methanamine
CID 171191756
(S)-diethoxyphosphoryl-(2,3-difluorophenyl)methanamine
CID 171191753
2-[(R)-amino(diethoxyphosphoryl)methyl]-4-fluoro-6-methylphenol
CID 171192202
(S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine
CID 171191766
(S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine
CID 171191718
(S)-diethoxyphosphoryl-(2-fluorophenyl)methanamine
CID 171191639
(S)-diethoxyphosphoryl-(2-fluoro-4,5-dimethoxyphenyl)methanamine
CID 171191962
4-[(S)-amino(diethoxyphosphoryl)methyl]-3-fluorophenol
CID 171191642
(S)-diethoxyphosphoryl-(2-fluoro-5-methoxyphenyl)methanamine
CID 171191866
ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trifluorophenyl)propanoate
CID 171241412
(R)-diethoxyphosphoryl-(3-fluoro-4-methylphenyl)methanamine
CID 171192177
4-[(R)-amino(diethoxyphosphoryl)methyl]-2-fluorophenol
CID 171192048

Frequently Asked Questions

What is the IUPAC name of (S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine?
The IUPAC name of (S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine (CID 171191781) is (S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine.
What is the SMILES notation for (S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine?
The canonical SMILES for (S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine is CCOP(=O)(OCC)[C@H](N)c1cc(F)cc(F)c1F.
What is the InChIKey of (S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine?
The InChIKey is CZOGYGZIBDQDBF-NSHDSACASA-N. The full InChI is InChI=1S/C11H15F3NO3P/c1-3-17-19(16,18-4-2)11(15)8-5-7(12)6-9(13)10(8)14/h5-6,11H,3-4,15H2,1-2H3/t11-/m0/s1.
What are the key properties of (S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine?
(S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine has a molecular weight of 297.21 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine is sourced from PubChem (CID 171191781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).