(4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid

C14H7F5N2O4 — CID 138688503

IUPAC(4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid
SMILESO=C(O)N(Cc1ccc(F)cc1)c1c(F)c(F)c([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C14H7F5N2O4/c15-7-3-1-6(2-4-7)5-20(14(22)23)12-8(16)10(18)13(21(24)25)11(19)9(12)17/h1-4H,5H2,(H,22,23)
InChIKeyZGLKEGASRXYQTR-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.97
Rot. Bonds4

About (4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid

(4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid (PubChem CID 138688503) has the molecular formula C14H7F5N2O4 and a molecular weight of 362.21 g/mol. Its IUPAC name is (4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid.

Molecular Properties

Compound Name(4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid
PubChem CID138688503
Molecular FormulaC14H7F5N2O4
Molecular Weight362.21 g/mol
Exact Mass362.03
IUPAC Name(4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid
SMILESO=C(O)N(Cc1ccc(F)cc1)c1c(F)c(F)c([N+](=O)[O-])c(F)c1F
InChIInChI=1S/C14H7F5N2O4/c15-7-3-1-6(2-4-7)5-20(14(22)23)12-8(16)10(18)13(21(24)25)11(19)9(12)17/h1-4H,5H2,(H,22,23)
InChIKeyZGLKEGASRXYQTR-UHFFFAOYSA-N
XLogP3.97
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid?
The IUPAC name of (4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid (CID 138688503) is (4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid.
What is the SMILES notation for (4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid?
The canonical SMILES for (4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid is O=C(O)N(Cc1ccc(F)cc1)c1c(F)c(F)c([N+](=O)[O-])c(F)c1F.
What is the InChIKey of (4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid?
The InChIKey is ZGLKEGASRXYQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5N2O4/c15-7-3-1-6(2-4-7)5-20(14(22)23)12-8(16)10(18)13(21(24)25)11(19)9(12)17/h1-4H,5H2,(H,22,23).
What are the key properties of (4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid?
(4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid has a molecular weight of 362.21 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl-(2,3,5,6-tetrafluoro-4-nitrophenyl)carbamic acid is sourced from PubChem (CID 138688503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).