(1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide

C13H13BrFNO — CID 97007823

IUPAC(1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1c(F)cccc1Br)[C@H]1CC=CCC1
InChIInChI=1S/C13H13BrFNO/c14-10-7-4-8-11(15)12(10)16-13(17)9-5-2-1-3-6-9/h1-2,4,7-9H,3,5-6H2,(H,16,17)/t9-/m0/s1
InChIKeyIDGAEQSMYNIULJ-VIFPVBQESA-N
MW298.15 g/mol
LogP3.88
Rot. Bonds2

About (1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide

(1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide (PubChem CID 97007823) has the molecular formula C13H13BrFNO and a molecular weight of 298.15 g/mol. Its IUPAC name is (1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide
PubChem CID97007823
Molecular FormulaC13H13BrFNO
Molecular Weight298.15 g/mol
Exact Mass297.02
IUPAC Name(1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1c(F)cccc1Br)[C@H]1CC=CCC1
InChIInChI=1S/C13H13BrFNO/c14-10-7-4-8-11(15)12(10)16-13(17)9-5-2-1-3-6-9/h1-2,4,7-9H,3,5-6H2,(H,16,17)/t9-/m0/s1
InChIKeyIDGAEQSMYNIULJ-VIFPVBQESA-N
XLogP3.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-fluorophenyl)cyclohex-3-ene-1-carboxamide
CID 65430122
N-(2-bromo-6-fluorophenyl)-2-methylpiperidine-4-carboxamide
CID 107599839
N-(2,6-difluorophenyl)cyclopropanecarboxamide
CID 60631276
1-(2-bromo-6-fluorophenyl)-3-cyclopentylurea
CID 113252784
N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide
CID 81272331
N-[2-(cyclohex-3-ene-1-carbonylamino)ethyl]-2,6-difluorobenzamide
CID 56789006
N-[2-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]ethyl]-2,6-difluorobenzamide
CID 95624826
N-(2-bromo-6-fluorophenyl)acetamide
CID 59145529
(1R)-N-(4-anilinophenyl)cyclohex-3-ene-1-carboxamide
CID 51927414
N-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide
CID 103824527
(1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 97007827
(1R)-N-(2,4,6-trimethylphenyl)cyclohex-3-ene-1-carboxamide
CID 51474501

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide (CID 97007823) is (1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide is O=C(Nc1c(F)cccc1Br)[C@H]1CC=CCC1.
What is the InChIKey of (1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is IDGAEQSMYNIULJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13BrFNO/c14-10-7-4-8-11(15)12(10)16-13(17)9-5-2-1-3-6-9/h1-2,4,7-9H,3,5-6H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide?
(1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 298.15 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 97007823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).