(S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine

C13H16F6NO3P — CID 171191850

IUPAC(S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C13H16F6NO3P/c1-3-22-24(21,23-4-2)11(20)9-7-8(12(14,15)16)5-6-10(9)13(17,18)19/h5-7,11H,3-4,20H2,1-2H3/t11-/m0/s1
InChIKeyCFDXLTLNRNQIOO-NSHDSACASA-N
MW379.24 g/mol
LogP4.95
Rot. Bonds6

About (S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine

(S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine (PubChem CID 171191850) has the molecular formula C13H16F6NO3P and a molecular weight of 379.24 g/mol. Its IUPAC name is (S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine.

Molecular Properties

Compound Name(S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine
PubChem CID171191850
Molecular FormulaC13H16F6NO3P
Molecular Weight379.24 g/mol
Exact Mass379.08
IUPAC Name(S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine
SMILESCCOP(=O)(OCC)[C@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C13H16F6NO3P/c1-3-22-24(21,23-4-2)11(20)9-7-8(12(14,15)16)5-6-10(9)13(17,18)19/h5-7,11H,3-4,20H2,1-2H3/t11-/m0/s1
InChIKeyCFDXLTLNRNQIOO-NSHDSACASA-N
XLogP4.95
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 54.95
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

(R)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine
CID 171192268
(R)-diethoxyphosphoryl-[2-methoxy-4-(trifluoromethyl)phenyl]methanamine
CID 171192431
(R)-diethoxyphosphoryl-[4-(trifluoromethyl)phenyl]methanamine
CID 171192056
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171269411
(S)-diethoxyphosphoryl-(2,5-difluorophenyl)methanamine
CID 171191756
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171208837
(S)-diethoxyphosphoryl-(2-fluorophenyl)methanamine
CID 171191639
(S)-(2-chloro-5-fluorophenyl)-diethoxyphosphorylmethanamine
CID 171191766
methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171249314
(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228404

Frequently Asked Questions

What is the IUPAC name of (S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine?
The IUPAC name of (S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine (CID 171191850) is (S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine.
What is the SMILES notation for (S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine?
The canonical SMILES for (S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine is CCOP(=O)(OCC)[C@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine?
The InChIKey is CFDXLTLNRNQIOO-NSHDSACASA-N. The full InChI is InChI=1S/C13H16F6NO3P/c1-3-22-24(21,23-4-2)11(20)9-7-8(12(14,15)16)5-6-10(9)13(17,18)19/h5-7,11H,3-4,20H2,1-2H3/t11-/m0/s1.
What are the key properties of (S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine?
(S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine has a molecular weight of 379.24 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2,5-bis(trifluoromethyl)phenyl]-diethoxyphosphorylmethanamine is sourced from PubChem (CID 171191850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).