N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine

C17H27FN5O4P — CID 135132989

IUPACN'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C17H27FN5O4P/c1-13(27-28(26,21-7-8-21)22-9-10-22)14-11-16(20(4)6-5-19(2)3)17(23(24)25)12-15(14)18/h11-13H,5-10H2,1-4H3
InChIKeyRKDPJJHJKSCSRY-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.55
Rot. Bonds10

About N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine

N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 135132989) has the molecular formula C17H27FN5O4P and a molecular weight of 415.41 g/mol. Its IUPAC name is N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID135132989
Molecular FormulaC17H27FN5O4P
Molecular Weight415.41 g/mol
Exact Mass415.18
IUPAC NameN'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCC(OP(=O)(N1CC1)N1CC1)c1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C17H27FN5O4P/c1-13(27-28(26,21-7-8-21)22-9-10-22)14-11-16(20(4)6-5-19(2)3)17(23(24)25)12-15(14)18/h11-13H,5-10H2,1-4H3
InChIKeyRKDPJJHJKSCSRY-UHFFFAOYSA-N
XLogP2.55
TPSA81.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine (CID 135132989) is N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine is CC(OP(=O)(N1CC1)N1CC1)c1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1F.
What is the InChIKey of N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is RKDPJJHJKSCSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN5O4P/c1-13(27-28(26,21-7-8-21)22-9-10-22)14-11-16(20(4)6-5-19(2)3)17(23(24)25)12-15(14)18/h11-13H,5-10H2,1-4H3.
What are the key properties of N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 415.41 g/mol, XLogP of 2.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-4-fluoro-2-nitrophenyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 135132989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).