(2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate

C14H7BrF5NO2 — CID 11463592

IUPAC(2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Br)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H7BrF5NO2/c15-7-3-1-6(2-4-7)5-21-14(22)23-13-11(19)9(17)8(16)10(18)12(13)20/h1-4H,5H2,(H,21,22)
InChIKeyORMKDOXTVBZIIH-UHFFFAOYSA-N
MW396.11 g/mol
LogP4.43
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate

(2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate (PubChem CID 11463592) has the molecular formula C14H7BrF5NO2 and a molecular weight of 396.11 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate
PubChem CID11463592
Molecular FormulaC14H7BrF5NO2
Molecular Weight396.11 g/mol
Exact Mass394.96
IUPAC Name(2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Br)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H7BrF5NO2/c15-7-3-1-6(2-4-7)5-21-14(22)23-13-11(19)9(17)8(16)10(18)12(13)20/h1-4H,5H2,(H,21,22)
InChIKeyORMKDOXTVBZIIH-UHFFFAOYSA-N
XLogP4.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.11
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate (CID 11463592) is (2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate is O=C(NCc1ccc(Br)cc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate?
The InChIKey is ORMKDOXTVBZIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF5NO2/c15-7-3-1-6(2-4-7)5-21-14(22)23-13-11(19)9(17)8(16)10(18)12(13)20/h1-4H,5H2,(H,21,22).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate?
(2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate has a molecular weight of 396.11 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate is sourced from PubChem (CID 11463592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).