N-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine

C9H14Cl6NO3P — CID 102097676

IUPACN-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine
SMILESO=P(NC1CCCC1)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl6NO3P/c10-8(11,12)5-18-20(17,19-6-9(13,14)15)16-7-3-1-2-4-7/h7H,1-6H2,(H,16,17)
InChIKeyONHWPPSODXNIBE-UHFFFAOYSA-N
MW427.91 g/mol
LogP5.40
Rot. Bonds6

About N-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine

N-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine (PubChem CID 102097676) has the molecular formula C9H14Cl6NO3P and a molecular weight of 427.91 g/mol. Its IUPAC name is N-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine.

Molecular Properties

Compound NameN-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine
PubChem CID102097676
Molecular FormulaC9H14Cl6NO3P
Molecular Weight427.91 g/mol
Exact Mass424.88
IUPAC NameN-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine
SMILESO=P(NC1CCCC1)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H14Cl6NO3P/c10-8(11,12)5-18-20(17,19-6-9(13,14)15)16-7-3-1-2-4-7/h7H,1-6H2,(H,16,17)
InChIKeyONHWPPSODXNIBE-UHFFFAOYSA-N
XLogP5.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.91
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-diethoxyphosphorylcyclopentanamine
CID 14195307
2,2,2-trichloroethyl N-[3-(2,2,2-trichloroethoxysulfonylamino)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]sulfamate
CID 24761750
N-[bis(methylamino)phosphoryl]cyclopentanamine
CID 154418563
N-[(cyclohexylamino)-(dimethylamino)phosphoryl]cyclohexanamine
CID 23412889
N-(trichloromethyl)cyclohexanamine
CID 139668019
2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate
CID 132507393
N-diethoxyphosphoryl-1,3-dithietan-2-amine
CID 13363819
(cyclohexylamino)methyl-ethoxyphosphinic acid
CID 88509490
2-methylpropyl 2-cyclohexyl-2-(2,2,2-trichloroethoxycarbonylamino)acetate
CID 91741037
N-(1-chloro-2-methylpropan-2-yl)cycloheptanamine
CID 82937251
(cyclohexylamino) dihydrogen phosphate
CID 154164438
N-[(E)-2-diethoxyphosphorylethenyl]cyclohexanamine
CID 5364903

Frequently Asked Questions

What is the IUPAC name of N-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine?
The IUPAC name of N-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine (CID 102097676) is N-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine.
What is the SMILES notation for N-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine?
The canonical SMILES for N-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine is O=P(NC1CCCC1)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl.
What is the InChIKey of N-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine?
The InChIKey is ONHWPPSODXNIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl6NO3P/c10-8(11,12)5-18-20(17,19-6-9(13,14)15)16-7-3-1-2-4-7/h7H,1-6H2,(H,16,17).
What are the key properties of N-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine?
N-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine has a molecular weight of 427.91 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2,2,2-trichloroethoxy)phosphoryl]cyclopentanamine is sourced from PubChem (CID 102097676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).