(1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H15BrFNO3 — CID 93444649

IUPAC(1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C15H15BrFNO3/c16-13-6-5-10(17)7-9(13)8-18-14(19)11-3-1-2-4-12(11)15(20)21/h1-2,5-7,11-12H,3-4,8H2,(H,18,19)(H,20,21)/t11-,12+/m1/s1
InChIKeyHDEUNHMDQGHBEH-NEPJUHHUSA-N
MW356.19 g/mol
LogP2.87
Rot. Bonds4

About (1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 93444649) has the molecular formula C15H15BrFNO3 and a molecular weight of 356.19 g/mol. Its IUPAC name is (1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID93444649
Molecular FormulaC15H15BrFNO3
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Name(1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C15H15BrFNO3/c16-13-6-5-10(17)7-9(13)8-18-14(19)11-3-1-2-4-12(11)15(20)21/h1-2,5-7,11-12H,3-4,8H2,(H,18,19)(H,20,21)/t11-,12+/m1/s1
InChIKeyHDEUNHMDQGHBEH-NEPJUHHUSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61016926
N-[(2-bromo-5-fluorophenyl)methyl]-4-(methylamino)oxolane-3-carboxamide
CID 66267402
cis-(1R,2S)-2-[(2,5-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 129379157
2-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978789
2-bromo-N-[(2-bromo-5-fluorophenyl)methyl]acetamide
CID 63679531
N-[(2-bromo-5-fluorophenyl)methyl]cyclopent-3-en-1-amine
CID 115777600
2-[(2,5-difluorophenyl)methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391019
3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide
CID 131097698
3-[(2,5-difluorophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550760
4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810202
N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
N-[(2-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76895269

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 93444649) is (1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCc1cc(F)ccc1Br.
What is the InChIKey of (1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HDEUNHMDQGHBEH-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H15BrFNO3/c16-13-6-5-10(17)7-9(13)8-18-14(19)11-3-1-2-4-12(11)15(20)21/h1-2,5-7,11-12H,3-4,8H2,(H,18,19)(H,20,21)/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 356.19 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 93444649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).