N-[3-(3-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline

C22H20BrFN2O — CID 72696873

IUPACN-[3-(3-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline
SMILESCOc1cccc(NCC(F)Cn2c3ccccc3c3cc(Br)ccc32)c1
InChIInChI=1S/C22H20BrFN2O/c1-27-18-6-4-5-17(12-18)25-13-16(24)14-26-21-8-3-2-7-19(21)20-11-15(23)9-10-22(20)26/h2-12,16,25H,13-14H2,1H3
InChIKeyGMKFBPDMTLMJFO-UHFFFAOYSA-N
MW427.32 g/mol
LogP6.02
Rot. Bonds6

About N-[3-(3-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline

N-[3-(3-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline (PubChem CID 72696873) has the molecular formula C22H20BrFN2O and a molecular weight of 427.32 g/mol. Its IUPAC name is N-[3-(3-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline.

Molecular Properties

Compound NameN-[3-(3-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline
PubChem CID72696873
Molecular FormulaC22H20BrFN2O
Molecular Weight427.32 g/mol
Exact Mass426.07
IUPAC NameN-[3-(3-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline
SMILESCOc1cccc(NCC(F)Cn2c3ccccc3c3cc(Br)ccc32)c1
InChIInChI=1S/C22H20BrFN2O/c1-27-18-6-4-5-17(12-18)25-13-16(24)14-26-21-8-3-2-7-19(21)20-11-15(23)9-10-22(20)26/h2-12,16,25H,13-14H2,1H3
InChIKeyGMKFBPDMTLMJFO-UHFFFAOYSA-N
XLogP6.02
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-(3-bromocarbazol-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-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline?
The IUPAC name of N-[3-(3-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline (CID 72696873) is N-[3-(3-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline.
What is the SMILES notation for N-[3-(3-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline?
The canonical SMILES for N-[3-(3-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline is COc1cccc(NCC(F)Cn2c3ccccc3c3cc(Br)ccc32)c1.
What is the InChIKey of N-[3-(3-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline?
The InChIKey is GMKFBPDMTLMJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN2O/c1-27-18-6-4-5-17(12-18)25-13-16(24)14-26-21-8-3-2-7-19(21)20-11-15(23)9-10-22(20)26/h2-12,16,25H,13-14H2,1H3.
What are the key properties of N-[3-(3-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline?
N-[3-(3-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline has a molecular weight of 427.32 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline is sourced from PubChem (CID 72696873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).