1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene

C9H10ClF3NO2P — CID 11864606

IUPAC1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene
SMILESC[P@@](N)(=O)O[C@H](c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C9H10ClF3NO2P/c1-17(14,15)16-8(9(11,12)13)6-2-4-7(10)5-3-6/h2-5,8H,1H3,(H2,14,15)/t8-,17-/m1/s1
InChIKeyUIUMQGRUWJWPRO-CQLKUDPESA-N
MW287.61 g/mol
LogP3.74
Rot. Bonds3

About 1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene

1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene (PubChem CID 11864606) has the molecular formula C9H10ClF3NO2P and a molecular weight of 287.61 g/mol. Its IUPAC name is 1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene
PubChem CID11864606
Molecular FormulaC9H10ClF3NO2P
Molecular Weight287.61 g/mol
Exact Mass287.01
IUPAC Name1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene
SMILESC[P@@](N)(=O)O[C@H](c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C9H10ClF3NO2P/c1-17(14,15)16-8(9(11,12)13)6-2-4-7(10)5-3-6/h2-5,8H,1H3,(H2,14,15)/t8-,17-/m1/s1
InChIKeyUIUMQGRUWJWPRO-CQLKUDPESA-N
XLogP3.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.61
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid
CID 70574673
2-[[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 102548141
1-[(1S)-1-diphenylphosphoryloxy-2,2,2-trifluoroethyl]-4-fluorobenzene
CID 2054839
[(S)-(4-chlorophenyl)-dimethoxyphosphorylmethyl] dimethyl phosphate
CID 76958127
1-(4-chlorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
CID 103309498
[2,2,2-trifluoro-1-[2,2,2-trifluoroethyl-(2,2,2-trifluoro-1-phenylethoxy)phosphoryl]oxyethyl]benzene
CID 91500438
2,2,2-trifluoroethyl N-[1-(4-chlorophenyl)ethyl]carbamate
CID 65173896
3-[4-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]phenyl]-3-hydroxypropanoic acid
CID 123277287
[(4-chlorophenyl)-methoxymethyl] dihydrogen phosphate
CID 175482613
(2R,3R)-3-amino-3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 131607985
2-amino-3-(4-chlorophenyl)-4,4,4-trifluorobutanoic acid
CID 53402028
(R)-(4-chlorophenyl)-diethoxyphosphorylmethanamine
CID 2313111

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene?
The IUPAC name of 1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene (CID 11864606) is 1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene.
What is the SMILES notation for 1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene?
The canonical SMILES for 1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene is C[P@@](N)(=O)O[C@H](c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene?
The InChIKey is UIUMQGRUWJWPRO-CQLKUDPESA-N. The full InChI is InChI=1S/C9H10ClF3NO2P/c1-17(14,15)16-8(9(11,12)13)6-2-4-7(10)5-3-6/h2-5,8H,1H3,(H2,14,15)/t8-,17-/m1/s1.
What are the key properties of 1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene?
1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene has a molecular weight of 287.61 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[amino(methyl)phosphoryl]oxy-2,2,2-trifluoroethyl]-4-chlorobenzene is sourced from PubChem (CID 11864606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).