[(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate

C16H13BrFNO4 — CID 139193392

IUPAC[(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate
SMILESC[C@](F)(COC(=O)c1ccc(Br)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H13BrFNO4/c1-16(18,11-5-3-2-4-6-11)10-23-15(20)13-8-7-12(17)9-14(13)19(21)22/h2-9H,10H2,1H3/t16-/m0/s1
InChIKeyLJGMCTSOYJHOOG-INIZCTEOSA-N
MW382.19 g/mol
LogP4.40
Rot. Bonds5

About [(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate

[(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate (PubChem CID 139193392) has the molecular formula C16H13BrFNO4 and a molecular weight of 382.19 g/mol. Its IUPAC name is [(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate
PubChem CID139193392
Molecular FormulaC16H13BrFNO4
Molecular Weight382.19 g/mol
Exact Mass381.00
IUPAC Name[(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate
SMILESC[C@](F)(COC(=O)c1ccc(Br)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H13BrFNO4/c1-16(18,11-5-3-2-4-6-11)10-23-15(20)13-8-7-12(17)9-14(13)19(21)22/h2-9H,10H2,1H3/t16-/m0/s1
InChIKeyLJGMCTSOYJHOOG-INIZCTEOSA-N
XLogP4.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.19
LogP ≤ 54.40
H-Bond Donors ≤ 50
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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Related Compounds

pyridin-3-ylmethyl 4-bromo-2-nitrobenzoate
CID 71976383
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CID 169304908
3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
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2-(4-bromo-2-nitrobenzoyl)-3-ethoxy-3-oxopropanoic acid
CID 71120461
4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
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ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
3-nitro-4-prop-2-enoxycarbonylbenzoic acid
CID 57236449
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603
[2-(4-bromophenyl)-2-oxoethyl] 2,4-dinitrobenzoate
CID 1422233
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate?
The IUPAC name of [(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate (CID 139193392) is [(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate.
What is the SMILES notation for [(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate?
The canonical SMILES for [(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate is C[C@](F)(COC(=O)c1ccc(Br)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate?
The InChIKey is LJGMCTSOYJHOOG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H13BrFNO4/c1-16(18,11-5-3-2-4-6-11)10-23-15(20)13-8-7-12(17)9-14(13)19(21)22/h2-9H,10H2,1H3/t16-/m0/s1.
What are the key properties of [(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate?
[(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate has a molecular weight of 382.19 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-fluoro-2-phenylpropyl] 4-bromo-2-nitrobenzoate is sourced from PubChem (CID 139193392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).