2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine

C28H31ClF2N2O — CID 176938832

IUPAC2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine
SMILESCC.CCCOc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2CC(c2ccccc2)C3)c1F.CN
InChIInChI=1S/C25H20ClF2NO.C2H6.CH5N/c1-2-10-30-21-9-8-16(14-29)22(25(21)28)23-19-12-17(15-6-4-3-5-7-15)11-18(19)13-20(27)24(23)26;2*1-2/h3-9,13,17H,2,10-12H2,1H3;1-2H3;2H2,1H3
InChIKeyGGTXWJULIWOCPQ-UHFFFAOYSA-N
MW485.02 g/mol
LogP7.43
Rot. Bonds5

About 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine

2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine (PubChem CID 176938832) has the molecular formula C28H31ClF2N2O and a molecular weight of 485.02 g/mol. Its IUPAC name is 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine.

Molecular Properties

Compound Name2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine
PubChem CID176938832
Molecular FormulaC28H31ClF2N2O
Molecular Weight485.02 g/mol
Exact Mass484.21
IUPAC Name2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine
SMILESCC.CCCOc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2CC(c2ccccc2)C3)c1F.CN
InChIInChI=1S/C25H20ClF2NO.C2H6.CH5N/c1-2-10-30-21-9-8-16(14-29)22(25(21)28)23-19-12-17(15-6-4-3-5-7-15)11-18(19)13-20(27)24(23)26;2*1-2/h3-9,13,17H,2,10-12H2,1H3;1-2H3;2H2,1H3
InChIKeyGGTXWJULIWOCPQ-UHFFFAOYSA-N
XLogP7.43
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.02
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane
CID 167497052
[(2S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid
CID 166749249
5-chloro-2-(2-phenoxyethoxy)benzonitrile
CID 20989483
2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile
CID 107534385
[(2S,3S)-5-chloro-4-[6-cyano-2-fluoro-3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
CID 162468060
[5-chloro-4-[6-cyano-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-6-fluoro-3-hydroxy-2-phenyl-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
CID 156856181
tert-butyl N-[[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 168860401
2,3-difluoro-4-[[4-(4-propoxycyclohexyl)phenyl]methoxy]benzonitrile
CID 23052009
2-[2-chloro-3-fluoro-5-methyl-6-(2-phenylbutyl)phenyl]-3-fluoro-4-propoxybenzamide;N,4-dimethylcyclohexan-1-amine;ethane
CID 167497059
2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane
CID 172604754
5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 22682440
5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile
CID 22685106

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine?
The IUPAC name of 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine (CID 176938832) is 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine.
What is the SMILES notation for 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine?
The canonical SMILES for 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine is CC.CCCOc1ccc(C#N)c(-c2c(Cl)c(F)cc3c2CC(c2ccccc2)C3)c1F.CN.
What is the InChIKey of 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine?
The InChIKey is GGTXWJULIWOCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2NO.C2H6.CH5N/c1-2-10-30-21-9-8-16(14-29)22(25(21)28)23-19-12-17(15-6-4-3-5-7-15)11-18(19)13-20(27)24(23)26;2*1-2/h3-9,13,17H,2,10-12H2,1H3;1-2H3;2H2,1H3.
What are the key properties of 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine?
2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine has a molecular weight of 485.02 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-fluoro-2-phenyl-2,3-dihydro-1H-inden-4-yl)-3-fluoro-4-propoxybenzonitrile;ethane;methanamine is sourced from PubChem (CID 176938832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).