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

C22H19Br2FN2O — CID 46853447

IUPACN-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline
SMILESCOc1cccc(NCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C22H19Br2FN2O/c1-28-18-4-2-3-17(11-18)26-12-16(25)13-27-21-7-5-14(23)9-19(21)20-10-15(24)6-8-22(20)27/h2-11,16,26H,12-13H2,1H3
InChIKeyXNLTWMQBJFWQOU-UHFFFAOYSA-N
MW506.21 g/mol
LogP6.78
Rot. Bonds6

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

N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline (PubChem CID 46853447) has the molecular formula C22H19Br2FN2O and a molecular weight of 506.21 g/mol. Its IUPAC name is N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline.

Molecular Properties

Compound NameN-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline
PubChem CID46853447
Molecular FormulaC22H19Br2FN2O
Molecular Weight506.21 g/mol
Exact Mass503.98
IUPAC NameN-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline
SMILESCOc1cccc(NCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C22H19Br2FN2O/c1-28-18-4-2-3-17(11-18)26-12-16(25)13-27-21-7-5-14(23)9-19(21)20-10-15(24)6-8-22(20)27/h2-11,16,26H,12-13H2,1H3
InChIKeyXNLTWMQBJFWQOU-UHFFFAOYSA-N
XLogP6.78
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.21
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline?
The IUPAC name of N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline (CID 46853447) is N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline.
What is the SMILES notation for N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline?
The canonical SMILES for N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline is COc1cccc(NCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1.
What is the InChIKey of N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline?
The InChIKey is XNLTWMQBJFWQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Br2FN2O/c1-28-18-4-2-3-17(11-18)26-12-16(25)13-27-21-7-5-14(23)9-19(21)20-10-15(24)6-8-22(20)27/h2-11,16,26H,12-13H2,1H3.
What are the key properties of N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline?
N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline has a molecular weight of 506.21 g/mol, XLogP of 6.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline is sourced from PubChem (CID 46853447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).