4''''-fluoro-6''-(3-fluoropropoxy)-4-[(2H3)methyloxy]-3''H-dispiro[cyclohexane-1,2''-indene-1'',2''''-pyrrol]-5''''-amine

C21H26F2N2O2 — CID 78108270

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(OCCCF)cc1C21C=C(F)C(N)=N1
InChIInChI=1S/C21H26F2N2O2/c1-26-15-5-7-20(8-6-15)12-14-3-4-16(27-10-2-9-22)11-17(14)21(20)13-18(23)19(24)25-21/h3-4,11,13,15H,2,5-10,12H2,1H3,(H2,24,25)
InChIKeyCDBDNOAMUOHDPM-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.98
Rot. Bonds5

About 4''''-fluoro-6''-(3-fluoropropoxy)-4-[(2H3)methyloxy]-3''H-dispiro[cyclohexane-1,2''-indene-1'',2''''-pyrrol]-5''''-amine

4''''-fluoro-6''-(3-fluoropropoxy)-4-[(2H3)methyloxy]-3''H-dispiro[cyclohexane-1,2''-indene-1'',2''''-pyrrol]-5''''-amine (PubChem CID 78108270) has the molecular formula C21H26F2N2O2 and a molecular weight of 376.45 g/mol.

Molecular Properties

Compound Name4''''-fluoro-6''-(3-fluoropropoxy)-4-[(2H3)methyloxy]-3''H-dispiro[cyclohexane-1,2''-indene-1'',2''''-pyrrol]-5''''-amine
PubChem CID78108270
Molecular FormulaC21H26F2N2O2
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(OCCCF)cc1C21C=C(F)C(N)=N1
InChIInChI=1S/C21H26F2N2O2/c1-26-15-5-7-20(8-6-15)12-14-3-4-16(27-10-2-9-22)11-17(14)21(20)13-18(23)19(24)25-21/h3-4,11,13,15H,2,5-10,12H2,1H3,(H2,24,25)
InChIKeyCDBDNOAMUOHDPM-UHFFFAOYSA-N
XLogP3.98
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4''''-fluoro-6''-(3-fluoropropoxy)-4-[(2H3)methyloxy]-3''H-dispiro[cyclohexane-1,2''-indene-1'',2''''-pyrrol]-5''''-amine?
The IUPAC name of 4''''-fluoro-6''-(3-fluoropropoxy)-4-[(2H3)methyloxy]-3''H-dispiro[cyclohexane-1,2''-indene-1'',2''''-pyrrol]-5''''-amine (CID 78108270) is not available.
What is the SMILES notation for 4''''-fluoro-6''-(3-fluoropropoxy)-4-[(2H3)methyloxy]-3''H-dispiro[cyclohexane-1,2''-indene-1'',2''''-pyrrol]-5''''-amine?
The canonical SMILES for 4''''-fluoro-6''-(3-fluoropropoxy)-4-[(2H3)methyloxy]-3''H-dispiro[cyclohexane-1,2''-indene-1'',2''''-pyrrol]-5''''-amine is COC1CCC2(CC1)Cc1ccc(OCCCF)cc1C21C=C(F)C(N)=N1.
What is the InChIKey of 4''''-fluoro-6''-(3-fluoropropoxy)-4-[(2H3)methyloxy]-3''H-dispiro[cyclohexane-1,2''-indene-1'',2''''-pyrrol]-5''''-amine?
The InChIKey is CDBDNOAMUOHDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O2/c1-26-15-5-7-20(8-6-15)12-14-3-4-16(27-10-2-9-22)11-17(14)21(20)13-18(23)19(24)25-21/h3-4,11,13,15H,2,5-10,12H2,1H3,(H2,24,25).
What are the key properties of 4''''-fluoro-6''-(3-fluoropropoxy)-4-[(2H3)methyloxy]-3''H-dispiro[cyclohexane-1,2''-indene-1'',2''''-pyrrol]-5''''-amine?
4''''-fluoro-6''-(3-fluoropropoxy)-4-[(2H3)methyloxy]-3''H-dispiro[cyclohexane-1,2''-indene-1'',2''''-pyrrol]-5''''-amine has a molecular weight of 376.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4''''-fluoro-6''-(3-fluoropropoxy)-4-[(2H3)methyloxy]-3''H-dispiro[cyclohexane-1,2''-indene-1'',2''''-pyrrol]-5''''-amine is sourced from PubChem (CID 78108270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).