3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide

C16H16BrClFNO2 — CID 169060457

IUPAC3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide
SMILESCOCc1ccc(CC2(Cl)C=CC(Br)=CC2C(N)=O)cc1F
InChIInChI=1S/C16H16BrClFNO2/c1-22-9-11-3-2-10(6-14(11)19)8-16(18)5-4-12(17)7-13(16)15(20)21/h2-7,13H,8-9H2,1H3,(H2,20,21)
InChIKeySHUZGXGRSGXZEW-UHFFFAOYSA-N
MW388.66 g/mol
LogP3.44
Rot. Bonds5

About 3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide

3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 169060457) has the molecular formula C16H16BrClFNO2 and a molecular weight of 388.66 g/mol. Its IUPAC name is 3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID169060457
Molecular FormulaC16H16BrClFNO2
Molecular Weight388.66 g/mol
Exact Mass387.00
IUPAC Name3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide
SMILESCOCc1ccc(CC2(Cl)C=CC(Br)=CC2C(N)=O)cc1F
InChIInChI=1S/C16H16BrClFNO2/c1-22-9-11-3-2-10(6-14(11)19)8-16(18)5-4-12(17)7-13(16)15(20)21/h2-7,13H,8-9H2,1H3,(H2,20,21)
InChIKeySHUZGXGRSGXZEW-UHFFFAOYSA-N
XLogP3.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.66
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide (CID 169060457) is 3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide is COCc1ccc(CC2(Cl)C=CC(Br)=CC2C(N)=O)cc1F.
What is the InChIKey of 3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is SHUZGXGRSGXZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFNO2/c1-22-9-11-3-2-10(6-14(11)19)8-16(18)5-4-12(17)7-13(16)15(20)21/h2-7,13H,8-9H2,1H3,(H2,20,21).
What are the key properties of 3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide?
3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 388.66 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chloro-6-[[3-fluoro-4-(methoxymethyl)phenyl]methyl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 169060457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).