N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine

C9H7ClF3N2O5P — CID 151585241

IUPACN-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1NC1CP(=O)(O)O1
InChIInChI=1S/C9H7ClF3N2O5P/c10-5-2-6(14-8-3-21(18,19)20-8)7(15(16)17)1-4(5)9(11,12)13/h1-2,8,14H,3H2,(H,18,19)
InChIKeyQHIVRBIUOUBWDC-UHFFFAOYSA-N
MW346.59 g/mol
LogP3.22
Rot. Bonds3

About N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine

N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine (PubChem CID 151585241) has the molecular formula C9H7ClF3N2O5P and a molecular weight of 346.59 g/mol. Its IUPAC name is N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine.

Molecular Properties

Compound NameN-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine
PubChem CID151585241
Molecular FormulaC9H7ClF3N2O5P
Molecular Weight346.59 g/mol
Exact Mass345.97
IUPAC NameN-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1NC1CP(=O)(O)O1
InChIInChI=1S/C9H7ClF3N2O5P/c10-5-2-6(14-8-3-21(18,19)20-8)7(15(16)17)1-4(5)9(11,12)13/h1-2,8,14H,3H2,(H,18,19)
InChIKeyQHIVRBIUOUBWDC-UHFFFAOYSA-N
XLogP3.22
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.59
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 123421873
(3R)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114085
(3S)-N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 9114084
2-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclopentyl]ethanol
CID 133496347
2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
CID 133365751
ethoxyethane;2-hydroxy-N-[5-(1H-imidazol-2-yl)-2-nitro-4-(trifluoromethyl)phenyl]-2-oxo-1,2λ5-oxaphosphetan-4-amine
CID 159136193
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]formamide
CID 168651175
N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide
CID 32651015
[5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium
CID 174438746
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566
N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide
CID 54411831

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine?
The IUPAC name of N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine (CID 151585241) is N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine.
What is the SMILES notation for N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine?
The canonical SMILES for N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine is O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1NC1CP(=O)(O)O1.
What is the InChIKey of N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine?
The InChIKey is QHIVRBIUOUBWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N2O5P/c10-5-2-6(14-8-3-21(18,19)20-8)7(15(16)17)1-4(5)9(11,12)13/h1-2,8,14H,3H2,(H,18,19).
What are the key properties of N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine?
N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine has a molecular weight of 346.59 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-hydroxy-2-oxo-1,2λ5-oxaphosphetan-4-amine is sourced from PubChem (CID 151585241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).