4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline

C16H17Cl2FNO2P — CID 10667220

IUPAC4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NP(=O)(CCl)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C16H17Cl2FNO2P/c1-11(2)22-16-9-15(14(19)8-13(16)18)20-23(21,10-17)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyVBTNBHVBSKPVKU-UHFFFAOYSA-N
MW376.20 g/mol
LogP5.48
Rot. Bonds6

About 4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline

4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline (PubChem CID 10667220) has the molecular formula C16H17Cl2FNO2P and a molecular weight of 376.20 g/mol. Its IUPAC name is 4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline.

Molecular Properties

Compound Name4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline
PubChem CID10667220
Molecular FormulaC16H17Cl2FNO2P
Molecular Weight376.20 g/mol
Exact Mass375.04
IUPAC Name4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline
SMILESCC(C)Oc1cc(NP(=O)(CCl)c2ccccc2)c(F)cc1Cl
InChIInChI=1S/C16H17Cl2FNO2P/c1-11(2)22-16-9-15(14(19)8-13(16)18)20-23(21,10-17)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyVBTNBHVBSKPVKU-UHFFFAOYSA-N
XLogP5.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.20
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline?
The IUPAC name of 4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline (CID 10667220) is 4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline.
What is the SMILES notation for 4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline?
The canonical SMILES for 4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline is CC(C)Oc1cc(NP(=O)(CCl)c2ccccc2)c(F)cc1Cl.
What is the InChIKey of 4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline?
The InChIKey is VBTNBHVBSKPVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2FNO2P/c1-11(2)22-16-9-15(14(19)8-13(16)18)20-23(21,10-17)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,20,21).
What are the key properties of 4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline?
4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline has a molecular weight of 376.20 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[chloromethyl(phenyl)phosphoryl]-2-fluoro-5-propan-2-yloxyaniline is sourced from PubChem (CID 10667220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).