(S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine

C11H15BrF2NO3P — CID 171191778

IUPAC(S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C11H15BrF2NO3P/c1-3-17-19(16,18-4-2)11(15)9-8(13)6-5-7(12)10(9)14/h5-6,11H,3-4,15H2,1-2H3/t11-/m0/s1
InChIKeyUPDWXMHVPCKRJO-NSHDSACASA-N
MW358.12 g/mol
LogP3.95
Rot. Bonds6

About (S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine

(S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine (PubChem CID 171191778) has the molecular formula C11H15BrF2NO3P and a molecular weight of 358.12 g/mol. Its IUPAC name is (S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine.

Molecular Properties

Compound Name(S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine
PubChem CID171191778
Molecular FormulaC11H15BrF2NO3P
Molecular Weight358.12 g/mol
Exact Mass356.99
IUPAC Name(S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C11H15BrF2NO3P/c1-3-17-19(16,18-4-2)11(15)9-8(13)6-5-7(12)10(9)14/h5-6,11H,3-4,15H2,1-2H3/t11-/m0/s1
InChIKeyUPDWXMHVPCKRJO-NSHDSACASA-N
XLogP3.95
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.12
LogP ≤ 53.95
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)-(2-bromo-5-fluorophenyl)-diethoxyphosphorylmethanamine
CID 171191718
1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethanamine
CID 106942803
(S)-(6-chloro-2-fluoro-3-methylphenyl)-diethoxyphosphorylmethanamine
CID 171191856
ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate
CID 171205164
(S)-diethoxyphosphoryl-(2,5-difluorophenyl)methanamine
CID 171191756
(S)-diethoxyphosphoryl-(2,3-difluorophenyl)methanamine
CID 171191753
1-(3-bromo-2,6-difluorophenyl)-2-ethoxypropan-1-amine
CID 106942519
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706
(S)-diethoxyphosphoryl-(2-fluorophenyl)methanamine
CID 171191639
(S)-(2-bromophenyl)-diethoxyphosphorylmethanamine
CID 171191613
(R)-(4-chlorophenyl)-diethoxyphosphorylmethanamine
CID 2313111
3-[(S)-amino(diethoxyphosphoryl)methyl]-2,4,6-tribromophenol
CID 171192009

Frequently Asked Questions

What is the IUPAC name of (S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine?
The IUPAC name of (S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine (CID 171191778) is (S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine.
What is the SMILES notation for (S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine?
The canonical SMILES for (S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine is CCOP(=O)(OCC)[C@H](N)c1c(F)ccc(Br)c1F.
What is the InChIKey of (S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine?
The InChIKey is UPDWXMHVPCKRJO-NSHDSACASA-N. The full InChI is InChI=1S/C11H15BrF2NO3P/c1-3-17-19(16,18-4-2)11(15)9-8(13)6-5-7(12)10(9)14/h5-6,11H,3-4,15H2,1-2H3/t11-/m0/s1.
What are the key properties of (S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine?
(S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine has a molecular weight of 358.12 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-bromo-2,6-difluorophenyl)-diethoxyphosphorylmethanamine is sourced from PubChem (CID 171191778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).