(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate

C12H11F3N2O6 — CID 20535059

IUPAC(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate
SMILESO=C(OCCCNC(=O)C(F)(F)F)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11F3N2O6/c13-12(14,15)10(18)16-6-1-7-22-11(19)23-9-4-2-8(3-5-9)17(20)21/h2-5H,1,6-7H2,(H,16,18)
InChIKeyWQHIHIKQLFEYNS-UHFFFAOYSA-N
MW336.22 g/mol
LogP2.18
Rot. Bonds6

About (4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate

(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate (PubChem CID 20535059) has the molecular formula C12H11F3N2O6 and a molecular weight of 336.22 g/mol. Its IUPAC name is (4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate
PubChem CID20535059
Molecular FormulaC12H11F3N2O6
Molecular Weight336.22 g/mol
Exact Mass336.06
IUPAC Name(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate
SMILESO=C(OCCCNC(=O)C(F)(F)F)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11F3N2O6/c13-12(14,15)10(18)16-6-1-7-22-11(19)23-9-4-2-8(3-5-9)17(20)21/h2-5H,1,6-7H2,(H,16,18)
InChIKeyWQHIHIKQLFEYNS-UHFFFAOYSA-N
XLogP2.18
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
decyl (4-nitrophenyl) carbonate
CID 139808256
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate
CID 87060473
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (4-nitrophenyl) carbonate
CID 66894084
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
CID 86006806
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate?
The IUPAC name of (4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate (CID 20535059) is (4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate.
What is the SMILES notation for (4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate?
The canonical SMILES for (4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate is O=C(OCCCNC(=O)C(F)(F)F)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate?
The InChIKey is WQHIHIKQLFEYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O6/c13-12(14,15)10(18)16-6-1-7-22-11(19)23-9-4-2-8(3-5-9)17(20)21/h2-5H,1,6-7H2,(H,16,18).
What are the key properties of (4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate?
(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate has a molecular weight of 336.22 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate is sourced from PubChem (CID 20535059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).