(S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine

C12H17F3NO4P — CID 171191830

IUPAC(S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H17F3NO4P/c1-3-18-21(17,19-4-2)11(16)9-5-7-10(8-6-9)20-12(13,14)15/h5-8,11H,3-4,16H2,1-2H3/t11-/m0/s1
InChIKeyVYAUUMRRSRJKJU-NSHDSACASA-N
MW327.24 g/mol
LogP3.81
Rot. Bonds7

About (S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine

(S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine (PubChem CID 171191830) has the molecular formula C12H17F3NO4P and a molecular weight of 327.24 g/mol. Its IUPAC name is (S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name(S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine
PubChem CID171191830
Molecular FormulaC12H17F3NO4P
Molecular Weight327.24 g/mol
Exact Mass327.08
IUPAC Name(S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H17F3NO4P/c1-3-18-21(17,19-4-2)11(16)9-5-7-10(8-6-9)20-12(13,14)15/h5-8,11H,3-4,16H2,1-2H3/t11-/m0/s1
InChIKeyVYAUUMRRSRJKJU-NSHDSACASA-N
XLogP3.81
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 53.81
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-[3-(trifluoromethoxy)phenyl]methanamine
CID 171191880
(R)-diethoxyphosphoryl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine
CID 171192259
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
CID 10250571
(R)-(4-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239826
ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171242242
(2R)-2-ethoxy-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 97052403
(1S)-1-[4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 86346348
(R)-(4-tert-butylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171240272
3-amino-1-[4-(trifluoromethoxy)phenyl]butan-1-ol
CID 81463053
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974

Frequently Asked Questions

What is the IUPAC name of (S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of (S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine (CID 171191830) is (S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for (S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for (S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine is CCOP(=O)(OCC)[C@H](N)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is VYAUUMRRSRJKJU-NSHDSACASA-N. The full InChI is InChI=1S/C12H17F3NO4P/c1-3-18-21(17,19-4-2)11(16)9-5-7-10(8-6-9)20-12(13,14)15/h5-8,11H,3-4,16H2,1-2H3/t11-/m0/s1.
What are the key properties of (S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine?
(S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 327.24 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-diethoxyphosphoryl-[4-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 171191830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).