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

C14H13Cl2F2N — CID 90754480

IUPAC2-chloro-3-(1-chloroethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine
SMILESCC1=C(C(C)Cl)/C(Cl)=N\c2cc(F)c(F)cc2CC1
InChIInChI=1S/C14H13Cl2F2N/c1-7-3-4-9-5-10(17)11(18)6-12(9)19-14(16)13(7)8(2)15/h5-6,8H,3-4H2,1-2H3/b13-7?,19-14+
InChIKeyDCEJDWNWQDEYRK-DQPOIIMESA-N
MW304.17 g/mol
LogP5.12
Rot. Bonds1

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

2-chloro-3-(1-chloroethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine (PubChem CID 90754480) has the molecular formula C14H13Cl2F2N and a molecular weight of 304.17 g/mol. Its IUPAC name is 2-chloro-3-(1-chloroethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine.

Molecular Properties

Compound Name2-chloro-3-(1-chloroethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine
PubChem CID90754480
Molecular FormulaC14H13Cl2F2N
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name2-chloro-3-(1-chloroethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine
SMILESCC1=C(C(C)Cl)/C(Cl)=N\c2cc(F)c(F)cc2CC1
InChIInChI=1S/C14H13Cl2F2N/c1-7-3-4-9-5-10(17)11(18)6-12(9)19-14(16)13(7)8(2)15/h5-6,8H,3-4H2,1-2H3/b13-7?,19-14+
InChIKeyDCEJDWNWQDEYRK-DQPOIIMESA-N
XLogP5.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.17
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-chloro-3-(1-chloroethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine?
The IUPAC name of 2-chloro-3-(1-chloroethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine (CID 90754480) is 2-chloro-3-(1-chloroethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine.
What is the SMILES notation for 2-chloro-3-(1-chloroethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine?
The canonical SMILES for 2-chloro-3-(1-chloroethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine is CC1=C(C(C)Cl)/C(Cl)=N\c2cc(F)c(F)cc2CC1.
What is the InChIKey of 2-chloro-3-(1-chloroethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine?
The InChIKey is DCEJDWNWQDEYRK-DQPOIIMESA-N. The full InChI is InChI=1S/C14H13Cl2F2N/c1-7-3-4-9-5-10(17)11(18)6-12(9)19-14(16)13(7)8(2)15/h5-6,8H,3-4H2,1-2H3/b13-7?,19-14+.
What are the key properties of 2-chloro-3-(1-chloroethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine?
2-chloro-3-(1-chloroethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine has a molecular weight of 304.17 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(1-chloroethyl)-8,9-difluoro-4-methyl-5,6-dihydro-1-benzazocine is sourced from PubChem (CID 90754480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).