5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride

C22H16ClF5N2O — CID 10297914

IUPAC5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride
SMILESCOc1ccc(-c2cc3cc(F)c(F)cc3[nH]2)cc1Nc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C22H15F5N2O.ClH/c1-30-21-6-5-12(18-9-13-7-16(23)17(24)11-19(13)29-18)8-20(21)28-15-4-2-3-14(10-15)22(25,26)27;/h2-11,28-29H,1H3;1H
InChIKeyABYDBLYTDWFWTG-UHFFFAOYSA-N
MW454.83 g/mol
LogP7.31
Rot. Bonds4

About 5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride

5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride (PubChem CID 10297914) has the molecular formula C22H16ClF5N2O and a molecular weight of 454.83 g/mol. Its IUPAC name is 5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride.

Molecular Properties

Compound Name5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride
PubChem CID10297914
Molecular FormulaC22H16ClF5N2O
Molecular Weight454.83 g/mol
Exact Mass454.09
IUPAC Name5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride
SMILESCOc1ccc(-c2cc3cc(F)c(F)cc3[nH]2)cc1Nc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C22H15F5N2O.ClH/c1-30-21-6-5-12(18-9-13-7-16(23)17(24)11-19(13)29-18)8-20(21)28-15-4-2-3-14(10-15)22(25,26)27;/h2-11,28-29H,1H3;1H
InChIKeyABYDBLYTDWFWTG-UHFFFAOYSA-N
XLogP7.31
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.83
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[5-(5,6-difluoro-1H-indol-2-yl)-2-methoxyanilino]benzoate;hydrochloride
CID 10275328
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CID 10226585
2-methoxy-5-(3H-pyrrolo[3,2-b]pyridin-2-yl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 10221556
5-methoxy-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]-1H-imidazo[4,5-b]pyridin-6-amine
CID 146198929
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CID 90856053
5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline
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5-fluoro-N-(3-fluorophenyl)-2-methoxyaniline
CID 82537168
6-(4-methoxyphenyl)-3-[3-(trifluoromethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136778620
7,8-dimethoxy-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 110434448
(2-methoxyphenyl) 2-[3-(trifluoromethyl)anilino]benzoate
CID 11596190
2-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]quinolin-4-amine
CID 121284743
ethyl 3-[[4-methoxy-3-[3-(trifluoromethyl)anilino]benzoyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of 5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride?
The IUPAC name of 5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride (CID 10297914) is 5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride.
What is the SMILES notation for 5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride?
The canonical SMILES for 5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride is COc1ccc(-c2cc3cc(F)c(F)cc3[nH]2)cc1Nc1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of 5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride?
The InChIKey is ABYDBLYTDWFWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N2O.ClH/c1-30-21-6-5-12(18-9-13-7-16(23)17(24)11-19(13)29-18)8-20(21)28-15-4-2-3-14(10-15)22(25,26)27;/h2-11,28-29H,1H3;1H.
What are the key properties of 5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride?
5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride has a molecular weight of 454.83 g/mol, XLogP of 7.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,6-difluoro-1H-indol-2-yl)-2-methoxy-N-[3-(trifluoromethyl)phenyl]aniline;hydrochloride is sourced from PubChem (CID 10297914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).