(2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

C7H14Cl2FN2O2P — CID 131885179

IUPAC(2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESO=[P@]1(N(CCCl)CCCl)NC[C@@H](F)CO1
InChIInChI=1S/C7H14Cl2FN2O2P/c8-1-3-12(4-2-9)15(13)11-5-7(10)6-14-15/h7H,1-6H2,(H,11,13)/t7-,15-/m1/s1
InChIKeyPBDYZVRPUSRBCR-KWKYVRJSSA-N
MW279.08 g/mol
LogP1.83
Rot. Bonds5

About (2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine

(2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (PubChem CID 131885179) has the molecular formula C7H14Cl2FN2O2P and a molecular weight of 279.08 g/mol. Its IUPAC name is (2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.

Molecular Properties

Compound Name(2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
PubChem CID131885179
Molecular FormulaC7H14Cl2FN2O2P
Molecular Weight279.08 g/mol
Exact Mass278.02
IUPAC Name(2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
SMILESO=[P@]1(N(CCCl)CCCl)NC[C@@H](F)CO1
InChIInChI=1S/C7H14Cl2FN2O2P/c8-1-3-12(4-2-9)15(13)11-5-7(10)6-14-15/h7H,1-6H2,(H,11,13)/t7-,15-/m1/s1
InChIKeyPBDYZVRPUSRBCR-KWKYVRJSSA-N
XLogP1.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 51.83
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'}

Analyze (2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine with MolForge

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Related Compounds

Cyclophosphamide
CID 2907
Ifosfamide
CID 3690
Cyclophosphamide Monohydrate
CID 22420
2H-1,3,2-Oxazaphosphorin-2-amine, N,3-bis(2-chloroethyl)tetrahydro-4-hydroperoxy-, 2-oxide
CID 99769
4-Hydroperoxycyclophosphamide
CID 38347
Perfosfamide
CID 9554809
Dechloroethylifosfamide
CID 119105
3-Dechloroethylifosfamide
CID 114861
R-Cyclophosphamide
CID 9554282
(+)-Ifosfamide
CID 9588020
2-(Bis(2-chloroethyl)amino)-6-(trifluoromethyl)-1,3,2lambda~5~-oxazaphosphinan-2-one
CID 99831
(-)-Ifosfamide
CID 9588019

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The IUPAC name of (2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine (CID 131885179) is (2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine.
What is the SMILES notation for (2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The canonical SMILES for (2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is O=[P@]1(N(CCCl)CCCl)NC[C@@H](F)CO1.
What is the InChIKey of (2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
The InChIKey is PBDYZVRPUSRBCR-KWKYVRJSSA-N. The full InChI is InChI=1S/C7H14Cl2FN2O2P/c8-1-3-12(4-2-9)15(13)11-5-7(10)6-14-15/h7H,1-6H2,(H,11,13)/t7-,15-/m1/s1.
What are the key properties of (2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine?
(2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine has a molecular weight of 279.08 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-N,N-bis(2-chloroethyl)-5-fluoro-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine is sourced from PubChem (CID 131885179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).