chloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid

C16H14ClF3NO5P — CID 87294431

IUPACchloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid
SMILESC[C@H](NOCc1ccc(-c2ccc(F)c(F)c2F)cc1)C(=O)OP(=O)(O)Cl
InChIInChI=1S/C16H14ClF3NO5P/c1-9(16(22)26-27(17,23)24)21-25-8-10-2-4-11(5-3-10)12-6-7-13(18)15(20)14(12)19/h2-7,9,21H,8H2,1H3,(H,23,24)/t9-/m0/s1
InChIKeyREFZVBLPUGQKHO-VIFPVBQESA-N
MW423.71 g/mol
LogP4.06
Rot. Bonds7

About chloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid

chloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid (PubChem CID 87294431) has the molecular formula C16H14ClF3NO5P and a molecular weight of 423.71 g/mol. Its IUPAC name is chloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid.

Molecular Properties

Compound Namechloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid
PubChem CID87294431
Molecular FormulaC16H14ClF3NO5P
Molecular Weight423.71 g/mol
Exact Mass423.03
IUPAC Namechloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid
SMILESC[C@H](NOCc1ccc(-c2ccc(F)c(F)c2F)cc1)C(=O)OP(=O)(O)Cl
InChIInChI=1S/C16H14ClF3NO5P/c1-9(16(22)26-27(17,23)24)21-25-8-10-2-4-11(5-3-10)12-6-7-13(18)15(20)14(12)19/h2-7,9,21H,8H2,1H3,(H,23,24)/t9-/m0/s1
InChIKeyREFZVBLPUGQKHO-VIFPVBQESA-N
XLogP4.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.71
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

chloro-[(2R)-2-(phenylmethoxyamino)propanoyl]oxyphosphinic acid
CID 87646166
1-[4-(2,3,4-trifluorophenyl)phenyl]propan-2-one
CID 82540903
[chloro(naphthalen-1-yl)phosphoryl] (2S)-2-(phenylmethoxyamino)propanoate
CID 91435902
ethyl (2S)-2-(phenylmethoxyamino)propanoate
CID 100999718
1-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 143909386
4-(2,3,4-trifluorophenyl)aniline
CID 62965800
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-N-[(4-chlorophenyl)methoxy]pyridine-2-carboxamide
CID 59471265
2,3,4-trifluoro-N-phenylmethoxybenzamide
CID 79749238
methyl 4-[2,3-difluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331543
methyl 2,3-difluoro-4-(4-propylphenyl)benzoate
CID 142331616
1-[4-[[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]oxymethyl]phenyl]-2,3-difluoro-4-(4-methylphenyl)benzene
CID 143909270
2,3,4-trifluoro-N-(1-hydroxypropan-2-yloxy)benzamide
CID 87972282

Frequently Asked Questions

What is the IUPAC name of chloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid?
The IUPAC name of chloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid (CID 87294431) is chloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid.
What is the SMILES notation for chloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid?
The canonical SMILES for chloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid is C[C@H](NOCc1ccc(-c2ccc(F)c(F)c2F)cc1)C(=O)OP(=O)(O)Cl.
What is the InChIKey of chloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid?
The InChIKey is REFZVBLPUGQKHO-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14ClF3NO5P/c1-9(16(22)26-27(17,23)24)21-25-8-10-2-4-11(5-3-10)12-6-7-13(18)15(20)14(12)19/h2-7,9,21H,8H2,1H3,(H,23,24)/t9-/m0/s1.
What are the key properties of chloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid?
chloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid has a molecular weight of 423.71 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(2S)-2-[[4-(2,3,4-trifluorophenyl)phenyl]methoxyamino]propanoyl]oxyphosphinic acid is sourced from PubChem (CID 87294431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).