N-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline

C29H25Br2FN2O — CID 72696872

IUPACN-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline
SMILESCOc1cccc(N(Cc2ccccc2)CC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C29H25Br2FN2O/c1-35-25-9-5-8-24(16-25)33(17-20-6-3-2-4-7-20)18-23(32)19-34-28-12-10-21(30)14-26(28)27-15-22(31)11-13-29(27)34/h2-16,23H,17-19H2,1H3
InChIKeyWRISAMMLKRFZOG-UHFFFAOYSA-N
MW596.34 g/mol
LogP8.37
Rot. Bonds8

About N-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline

N-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline (PubChem CID 72696872) has the molecular formula C29H25Br2FN2O and a molecular weight of 596.34 g/mol. Its IUPAC name is N-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline.

Molecular Properties

Compound NameN-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline
PubChem CID72696872
Molecular FormulaC29H25Br2FN2O
Molecular Weight596.34 g/mol
Exact Mass594.03
IUPAC NameN-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline
SMILESCOc1cccc(N(Cc2ccccc2)CC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C29H25Br2FN2O/c1-35-25-9-5-8-24(16-25)33(17-20-6-3-2-4-7-20)18-23(32)19-34-28-12-10-21(30)14-26(28)27-15-22(31)11-13-29(27)34/h2-16,23H,17-19H2,1H3
InChIKeyWRISAMMLKRFZOG-UHFFFAOYSA-N
XLogP8.37
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.34
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline?
The IUPAC name of N-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline (CID 72696872) is N-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline.
What is the SMILES notation for N-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline?
The canonical SMILES for N-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline is COc1cccc(N(Cc2ccccc2)CC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1.
What is the InChIKey of N-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline?
The InChIKey is WRISAMMLKRFZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Br2FN2O/c1-35-25-9-5-8-24(16-25)33(17-20-6-3-2-4-7-20)18-23(32)19-34-28-12-10-21(30)14-26(28)27-15-22(31)11-13-29(27)34/h2-16,23H,17-19H2,1H3.
What are the key properties of N-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline?
N-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline has a molecular weight of 596.34 g/mol, XLogP of 8.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline is sourced from PubChem (CID 72696872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).