2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine

C13H11Cl2F2N — CID 123322355

IUPAC2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine
SMILESCC1=C(CCl)/C(Cl)=N\c2cc(F)c(F)cc2CC1
InChIInChI=1S/C13H11Cl2F2N/c1-7-2-3-8-4-10(16)11(17)5-12(8)18-13(15)9(7)6-14/h4-5H,2-3,6H2,1H3/b9-7?,18-13+
InChIKeyCZTDOAYSEPSMFR-ALSBKCRRSA-N
MW290.14 g/mol
LogP4.74
Rot. Bonds1

About 2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine

2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine (PubChem CID 123322355) has the molecular formula C13H11Cl2F2N and a molecular weight of 290.14 g/mol. Its IUPAC name is 2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine.

Molecular Properties

Compound Name2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine
PubChem CID123322355
Molecular FormulaC13H11Cl2F2N
Molecular Weight290.14 g/mol
Exact Mass289.02
IUPAC Name2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine
SMILESCC1=C(CCl)/C(Cl)=N\c2cc(F)c(F)cc2CC1
InChIInChI=1S/C13H11Cl2F2N/c1-7-2-3-8-4-10(16)11(17)5-12(8)18-13(15)9(7)6-14/h4-5H,2-3,6H2,1H3/b9-7?,18-13+
InChIKeyCZTDOAYSEPSMFR-ALSBKCRRSA-N
XLogP4.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,2,2-trifluoro-N-(2-methylphenyl)ethanecarbonimidoyl chloride
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(1Z)-2,2-Difluoro-N-(2-methylphenyl)ethanimidoyl chloride
CID 53431956
N-[2-(chloromethyl)phenyl]-2,2,2-trifluoroethanimidoyl chloride
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2,2,2-Trifluoro-N-(4-fluoro-2-methylphenyl)acetimidoyl Chloride
CID 135053710
2,2,3,3,3-pentafluoro-N-(2-phenylphenyl)propanimidoyl chloride
CID 135072597
N-(2-(1-chloroethyl)phenyl)-2,2,2-trifluoroacetimidoyl chloride
CID 139228935
N-[2-(chloromethyl)phenyl]-2,2-difluoroethanimidoyl chloride
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N-[2-(chloromethyl)phenyl]-2,2,3,3,4,4,4-heptafluorobutanimidoyl chloride
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N-[2-(chloromethyl)-5-fluorophenyl]-2,2,2-trifluoroethanimidoyl chloride
CID 139228947

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine?
The IUPAC name of 2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine (CID 123322355) is 2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine.
What is the SMILES notation for 2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine?
The canonical SMILES for 2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine is CC1=C(CCl)/C(Cl)=N\c2cc(F)c(F)cc2CC1.
What is the InChIKey of 2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine?
The InChIKey is CZTDOAYSEPSMFR-ALSBKCRRSA-N. The full InChI is InChI=1S/C13H11Cl2F2N/c1-7-2-3-8-4-10(16)11(17)5-12(8)18-13(15)9(7)6-14/h4-5H,2-3,6H2,1H3/b9-7?,18-13+.
What are the key properties of 2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine?
2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine has a molecular weight of 290.14 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(chloromethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine is sourced from PubChem (CID 123322355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).