2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate

C16H19Cl2FNO4P — CID 45050585

IUPAC2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate
SMILESClCCNCCCl.O=P(O)(Oc1ccccc1)Oc1ccccc1F
InChIInChI=1S/C12H10FO4P.C4H9Cl2N/c13-11-8-4-5-9-12(11)17-18(14,15)16-10-6-2-1-3-7-10;5-1-3-7-4-2-6/h1-9H,(H,14,15);7H,1-4H2
InChIKeyIRHCQTRGNFIWIW-UHFFFAOYSA-N
MW410.21 g/mol
LogP4.44
Rot. Bonds8

About 2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate

2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate (PubChem CID 45050585) has the molecular formula C16H19Cl2FNO4P and a molecular weight of 410.21 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate
PubChem CID45050585
Molecular FormulaC16H19Cl2FNO4P
Molecular Weight410.21 g/mol
Exact Mass409.04
IUPAC Name2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate
SMILESClCCNCCCl.O=P(O)(Oc1ccccc1)Oc1ccccc1F
InChIInChI=1S/C12H10FO4P.C4H9Cl2N/c13-11-8-4-5-9-12(11)17-18(14,15)16-10-6-2-1-3-7-10;5-1-3-7-4-2-6/h1-9H,(H,14,15);7H,1-4H2
InChIKeyIRHCQTRGNFIWIW-UHFFFAOYSA-N
XLogP4.44
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) phenyl hydrogen phosphate;2-chloro-N-(2-chloroethyl)ethanamine
CID 21179974
dichloromethane;diphenyl hydrogen phosphate;hydrochloride
CID 174445960
diphenyl hydrogen phosphate;dihydrate
CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543
chloroform;diphenyl hydrogen phosphate
CID 174899919
diphenyl hydrogen phosphate;1,2,3,4,5-pentafluorobenzene
CID 155318803
[4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate
CID 21402062
diphenyl hydrogen phosphate;N-phenylaniline
CID 172852100
1-diethylphosphoryloxy-2-fluorobenzene
CID 66797040
methane;phenyl phosphono hydrogen phosphate
CID 88820079
hydroxy phenyl hydrogen phosphate
CID 19103302

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate?
The IUPAC name of 2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate (CID 45050585) is 2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate is ClCCNCCCl.O=P(O)(Oc1ccccc1)Oc1ccccc1F.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate?
The InChIKey is IRHCQTRGNFIWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FO4P.C4H9Cl2N/c13-11-8-4-5-9-12(11)17-18(14,15)16-10-6-2-1-3-7-10;5-1-3-7-4-2-6/h1-9H,(H,14,15);7H,1-4H2.
What are the key properties of 2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate?
2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate has a molecular weight of 410.21 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)ethanamine;(2-fluorophenyl) phenyl hydrogen phosphate is sourced from PubChem (CID 45050585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).