(S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine

C11H16BrFNO3P — CID 171191718

IUPAC(S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(F)ccc1Br
InChIInChI=1S/C11H16BrFNO3P/c1-3-16-18(15,17-4-2)11(14)9-7-8(13)5-6-10(9)12/h5-7,11H,3-4,14H2,1-2H3/t11-/m0/s1
InChIKeyPPBJJMIAVKZHBJ-NSHDSACASA-N
MW340.13 g/mol
LogP3.81
Rot. Bonds6

About (S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine

(S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine (PubChem CID 171191718) has the molecular formula C11H16BrFNO3P and a molecular weight of 340.13 g/mol. Its IUPAC name is (S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine.

Molecular Properties

Compound Name(S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine
PubChem CID171191718
Molecular FormulaC11H16BrFNO3P
Molecular Weight340.13 g/mol
Exact Mass339.00
IUPAC Name(S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(F)ccc1Br
InChIInChI=1S/C11H16BrFNO3P/c1-3-16-18(15,17-4-2)11(14)9-7-8(13)5-6-10(9)12/h5-7,11H,3-4,14H2,1-2H3/t11-/m0/s1
InChIKeyPPBJJMIAVKZHBJ-NSHDSACASA-N
XLogP3.81
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-diethoxyphosphoryl-(2,5-difluorophenyl)methanamine
CID 171191756
(S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine
CID 171191766
(S)-(2-bromophenyl)-diethoxyphosphorylmethanamine
CID 171191613
(S)-diethoxyphosphoryl-(2,3,5-trifluorophenyl)methanamine
CID 171191781
(S)-(2-bromo-4-methylphenyl)-diethoxyphosphorylmethanamine
CID 171191706
(R)-(5-bromo-2-chlorophenyl)-diethoxyphosphorylmethanamine
CID 171192167
(S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine
CID 171191778
2-[(R)-amino(diethoxyphosphoryl)methyl]-4-fluoro-6-methylphenol
CID 171192202
(S)-diethoxyphosphoryl-(2-fluorophenyl)methanamine
CID 171191639
4-[(S)-amino(diethoxyphosphoryl)methyl]-3-fluorophenol
CID 171191642
(S)-diethoxyphosphoryl-(2,3-difluorophenyl)methanamine
CID 171191753
(S)-diethoxyphosphoryl-(2-fluoro-5-methoxyphenyl)methanamine
CID 171191866

Frequently Asked Questions

What is the IUPAC name of (S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine?
The IUPAC name of (S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine (CID 171191718) is (S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine.
What is the SMILES notation for (S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine?
The canonical SMILES for (S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine is CCOP(=O)(OCC)[C@H](N)c1cc(F)ccc1Br.
What is the InChIKey of (S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine?
The InChIKey is PPBJJMIAVKZHBJ-NSHDSACASA-N. The full InChI is InChI=1S/C11H16BrFNO3P/c1-3-16-18(15,17-4-2)11(14)9-7-8(13)5-6-10(9)12/h5-7,11H,3-4,14H2,1-2H3/t11-/m0/s1.
What are the key properties of (S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine?
(S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine has a molecular weight of 340.13 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine is sourced from PubChem (CID 171191718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).