N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane

C27H31Br2FN2O3 — CID 158522948

IUPACN-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane
SMILESC.COCCOCCOc1ccc(NCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C26H27Br2FN2O3.CH4/c1-32-10-11-33-12-13-34-22-6-4-21(5-7-22)30-16-20(29)17-31-25-8-2-18(27)14-23(25)24-15-19(28)3-9-26(24)31;/h2-9,14-15,20,30H,10-13,16-17H2,1H3;1H4
InChIKeyHMLCMQJCJQWWNE-UHFFFAOYSA-N
MW610.36 g/mol
LogP7.45
Rot. Bonds12

About N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane

N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane (PubChem CID 158522948) has the molecular formula C27H31Br2FN2O3 and a molecular weight of 610.36 g/mol. Its IUPAC name is N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane.

Molecular Properties

Compound NameN-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane
PubChem CID158522948
Molecular FormulaC27H31Br2FN2O3
Molecular Weight610.36 g/mol
Exact Mass608.07
IUPAC NameN-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane
SMILESC.COCCOCCOc1ccc(NCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1
InChIInChI=1S/C26H27Br2FN2O3.CH4/c1-32-10-11-33-12-13-34-22-6-4-21(5-7-22)30-16-20(29)17-31-25-8-2-18(27)14-23(25)24-15-19(28)3-9-26(24)31;/h2-9,14-15,20,30H,10-13,16-17H2,1H3;1H4
InChIKeyHMLCMQJCJQWWNE-UHFFFAOYSA-N
XLogP7.45
TPSA44.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.36
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-3-methoxyaniline;ethane
CID 144579386
3,6-dibromo-9-(2-fluoro-3-phenoxypropyl)carbazole
CID 52916775
N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 115652567
N-[3-(3,6-dibromocarbazol-9-yl)propyl]-4-methoxyaniline
CID 91116866
N-(1,1-difluoropropan-2-yl)-4-(2-methoxyethoxy)aniline
CID 102868863
4-ethoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104561328
1-bromo-3-[2-(2-methoxyethoxy)ethoxy]benzene;ethane
CID 144931224
N-[(3-bromo-4-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 83232626
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
4-(2-methoxyethoxy)-N-[(4-methoxyphenyl)methyl]aniline
CID 43734131
1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol
CID 123275514
3,6-dibromo-9-[2-fluoro-4-(6-methoxy-2-pyridinyl)butyl]carbazole
CID 158092978

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane?
The IUPAC name of N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane (CID 158522948) is N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane.
What is the SMILES notation for N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane?
The canonical SMILES for N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane is C.COCCOCCOc1ccc(NCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)cc1.
What is the InChIKey of N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane?
The InChIKey is HMLCMQJCJQWWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Br2FN2O3.CH4/c1-32-10-11-33-12-13-34-22-6-4-21(5-7-22)30-16-20(29)17-31-25-8-2-18(27)14-23(25)24-15-19(28)3-9-26(24)31;/h2-9,14-15,20,30H,10-13,16-17H2,1H3;1H4.
What are the key properties of N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane?
N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane has a molecular weight of 610.36 g/mol, XLogP of 7.45, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,6-dibromocarbazol-9-yl)-2-fluoropropyl]-4-[2-(2-methoxyethoxy)ethoxy]aniline;methane is sourced from PubChem (CID 158522948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).