(R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine

C12H16F4NO4P — CID 171192259

IUPAC(R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine
SMILESCCOP(=O)(OCC)[C@@H](N)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C12H16F4NO4P/c1-3-19-22(18,20-4-2)11(17)8-5-6-10(9(13)7-8)21-12(14,15)16/h5-7,11H,3-4,17H2,1-2H3/t11-/m1/s1
InChIKeyIEHDCQRMBKEOIS-LLVKDONJSA-N
MW345.23 g/mol
LogP3.95
Rot. Bonds7

About (R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine

(R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine (PubChem CID 171192259) has the molecular formula C12H16F4NO4P and a molecular weight of 345.23 g/mol. Its IUPAC name is (R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name(R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine
PubChem CID171192259
Molecular FormulaC12H16F4NO4P
Molecular Weight345.23 g/mol
Exact Mass345.08
IUPAC Name(R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine
SMILESCCOP(=O)(OCC)[C@@H](N)c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C12H16F4NO4P/c1-3-19-22(18,20-4-2)11(17)8-5-6-10(9(13)7-8)21-12(14,15)16/h5-7,11H,3-4,17H2,1-2H3/t11-/m1/s1
InChIKeyIEHDCQRMBKEOIS-LLVKDONJSA-N
XLogP3.95
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine
CID 171191830
(R)-diethoxyphosphoryl-(3-fluoro-4-methylphenyl)methanamine
CID 171192177
4-[(R)-amino(diethoxyphosphoryl)methyl]-2-fluorophenol
CID 171192048
(S)-diethoxyphosphoryl-[3-(trifluoromethoxy)phenyl]methanamine
CID 171191880
1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
CID 171227924
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
CID 171227894
(1S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropan-2-ol;hydrochloride
CID 121361674
(R)-(4-chlorophenyl)-diethoxyphosphorylmethanamine
CID 2313111
(1S)-2,2-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249160
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 171263562
(R)-diethoxyphosphoryl-(2-methoxy-5-propan-2-ylphenyl)methanamine
CID 171192428

Frequently Asked Questions

What is the IUPAC name of (R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of (R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine (CID 171192259) is (R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for (R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for (R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine is CCOP(=O)(OCC)[C@@H](N)c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of (R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is IEHDCQRMBKEOIS-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16F4NO4P/c1-3-19-22(18,20-4-2)11(17)8-5-6-10(9(13)7-8)21-12(14,15)16/h5-7,11H,3-4,17H2,1-2H3/t11-/m1/s1.
What are the key properties of (R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine?
(R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 345.23 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 171192259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).