(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine

C15H12Cl2FNO2 — CID 81453802

IUPAC(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine
SMILESNC(c1cc2c(cc1Cl)OCCO2)c1cccc(F)c1Cl
InChIInChI=1S/C15H12Cl2FNO2/c16-10-7-13-12(20-4-5-21-13)6-9(10)15(19)8-2-1-3-11(18)14(8)17/h1-3,6-7,15H,4-5,19H2
InChIKeyBJGUGUPAGMDFTN-UHFFFAOYSA-N
MW328.17 g/mol
LogP3.95
Rot. Bonds2

About (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine (PubChem CID 81453802) has the molecular formula C15H12Cl2FNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine
PubChem CID81453802
Molecular FormulaC15H12Cl2FNO2
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine
SMILESNC(c1cc2c(cc1Cl)OCCO2)c1cccc(F)c1Cl
InChIInChI=1S/C15H12Cl2FNO2/c16-10-7-13-12(20-4-5-21-13)6-9(10)15(19)8-2-1-3-11(18)14(8)17/h1-3,6-7,15H,4-5,19H2
InChIKeyBJGUGUPAGMDFTN-UHFFFAOYSA-N
XLogP3.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-chloro-2-fluorophenyl)methanamine
CID 43330416
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-dichlorophenyl)methanamine
CID 43330448
(2-chloro-3-fluorophenyl)-(2-chlorophenyl)methanamine
CID 115801340
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,6-difluorophenyl)methanamine
CID 43152734
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-dimethylphenyl)methanamine
CID 43330439
(2,3-dichlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
CID 105141805
(2-chloro-3-fluorophenyl)-(2,4,5-trimethylphenyl)methanamine
CID 104990549
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 81482099
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-4-fluorophenyl)methanamine
CID 82873587
2,3-dihydro-1,4-benzodioxin-5-yl-(2-fluorophenyl)methanamine
CID 105119551
(2-chloro-3-fluorophenyl)-(4-chlorophenyl)methanamine
CID 81454943

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine (CID 81453802) is (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine is NC(c1cc2c(cc1Cl)OCCO2)c1cccc(F)c1Cl.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine?
The InChIKey is BJGUGUPAGMDFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO2/c16-10-7-13-12(20-4-5-21-13)6-9(10)15(19)8-2-1-3-11(18)14(8)17/h1-3,6-7,15H,4-5,19H2.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine?
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine has a molecular weight of 328.17 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-chloro-3-fluorophenyl)methanamine is sourced from PubChem (CID 81453802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).