[4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid

C15H10F4N2O5 — CID 18613431

IUPAC[4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(OCC(F)(F)F)c(-c2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10F4N2O5/c16-10-4-2-1-3-8(10)9-5-12(21(24)25)11(20-14(22)23)6-13(9)26-7-15(17,18)19/h1-6,20H,7H2,(H,22,23)
InChIKeyNGVHYBZNBZHTHQ-UHFFFAOYSA-N
MW374.25 g/mol
LogP4.43
Rot. Bonds5

About [4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid

[4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid (PubChem CID 18613431) has the molecular formula C15H10F4N2O5 and a molecular weight of 374.25 g/mol. Its IUPAC name is [4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid.

Molecular Properties

Compound Name[4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid
PubChem CID18613431
Molecular FormulaC15H10F4N2O5
Molecular Weight374.25 g/mol
Exact Mass374.05
IUPAC Name[4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid
SMILESO=C(O)Nc1cc(OCC(F)(F)F)c(-c2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10F4N2O5/c16-10-4-2-1-3-8(10)9-5-12(21(24)25)11(20-14(22)23)6-13(9)26-7-15(17,18)19/h1-6,20H,7H2,(H,22,23)
InChIKeyNGVHYBZNBZHTHQ-UHFFFAOYSA-N
XLogP4.43
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid?
The IUPAC name of [4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid (CID 18613431) is [4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid.
What is the SMILES notation for [4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid?
The canonical SMILES for [4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid is O=C(O)Nc1cc(OCC(F)(F)F)c(-c2ccccc2F)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid?
The InChIKey is NGVHYBZNBZHTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2O5/c16-10-4-2-1-3-8(10)9-5-12(21(24)25)11(20-14(22)23)6-13(9)26-7-15(17,18)19/h1-6,20H,7H2,(H,22,23).
What are the key properties of [4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid?
[4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid has a molecular weight of 374.25 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)-2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]carbamic acid is sourced from PubChem (CID 18613431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).