(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate

C12H12F3NO5 — CID 138719950

IUPAC(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
SMILESO=C(OCCCCC(F)(F)F)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12F3NO5/c13-12(14,15)7-1-2-8-20-11(17)21-10-5-3-9(4-6-10)16(18)19/h3-6H,1-2,7-8H2
InChIKeyIXEVCYYCHBSDBW-UHFFFAOYSA-N
MW307.22 g/mol
LogP3.84
Rot. Bonds6

About (4-nitrophenyl) 5,5,5-trifluoropentyl carbonate

(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate (PubChem CID 138719950) has the molecular formula C12H12F3NO5 and a molecular weight of 307.22 g/mol. Its IUPAC name is (4-nitrophenyl) 5,5,5-trifluoropentyl carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
PubChem CID138719950
Molecular FormulaC12H12F3NO5
Molecular Weight307.22 g/mol
Exact Mass307.07
IUPAC Name(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
SMILESO=C(OCCCCC(F)(F)F)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12F3NO5/c13-12(14,15)7-1-2-8-20-11(17)21-10-5-3-9(4-6-10)16(18)19/h3-6H,1-2,7-8H2
InChIKeyIXEVCYYCHBSDBW-UHFFFAOYSA-N
XLogP3.84
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

decyl (4-nitrophenyl) carbonate
CID 139808256
(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate
CID 20535059
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
9-hydroperoxyperoxynonyl (4-nitrophenyl) carbonate
CID 87060473
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
2-(tert-butyldisulfanyl)ethyl (4-nitrophenyl) carbonate
CID 86006806
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 146628720
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 5,5,5-trifluoropentyl carbonate?
The IUPAC name of (4-nitrophenyl) 5,5,5-trifluoropentyl carbonate (CID 138719950) is (4-nitrophenyl) 5,5,5-trifluoropentyl carbonate.
What is the SMILES notation for (4-nitrophenyl) 5,5,5-trifluoropentyl carbonate?
The canonical SMILES for (4-nitrophenyl) 5,5,5-trifluoropentyl carbonate is O=C(OCCCCC(F)(F)F)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 5,5,5-trifluoropentyl carbonate?
The InChIKey is IXEVCYYCHBSDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO5/c13-12(14,15)7-1-2-8-20-11(17)21-10-5-3-9(4-6-10)16(18)19/h3-6H,1-2,7-8H2.
What are the key properties of (4-nitrophenyl) 5,5,5-trifluoropentyl carbonate?
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate has a molecular weight of 307.22 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 5,5,5-trifluoropentyl carbonate is sourced from PubChem (CID 138719950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).