(1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]

C18H11BrF8N2O — CID 166499781

IUPAC(1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]
SMILESFc1c(Br)ccc2c1[C@@H](F)[C@H](F)C[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1
InChIInChI=1S/C18H11BrF8N2O/c19-9-2-1-8-12(13(9)21)14(22)10(20)4-17(8)6-29-5-7(18(25,26)27)3-11(15(29)28-17)30-16(23)24/h1-3,5,10,14,16H,4,6H2/t10-,14+,17-/m1/s1
InChIKeyBHGCDOSWUQZQJE-OVWKYPIYSA-N
MW503.19 g/mol
LogP5.83
Rot. Bonds2

About (1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]

(1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine] (PubChem CID 166499781) has the molecular formula C18H11BrF8N2O and a molecular weight of 503.19 g/mol. Its IUPAC name is (1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine].

Molecular Properties

Compound Name(1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]
PubChem CID166499781
Molecular FormulaC18H11BrF8N2O
Molecular Weight503.19 g/mol
Exact Mass501.99
IUPAC Name(1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]
SMILESFc1c(Br)ccc2c1[C@@H](F)[C@H](F)C[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1
InChIInChI=1S/C18H11BrF8N2O/c19-9-2-1-8-12(13(9)21)14(22)10(20)4-17(8)6-29-5-7(18(25,26)27)3-11(15(29)28-17)30-16(23)24/h1-3,5,10,14,16H,4,6H2/t10-,14+,17-/m1/s1
InChIKeyBHGCDOSWUQZQJE-OVWKYPIYSA-N
XLogP5.83
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.19
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]?
The IUPAC name of (1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine] (CID 166499781) is (1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine].
What is the SMILES notation for (1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]?
The canonical SMILES for (1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine] is Fc1c(Br)ccc2c1[C@@H](F)[C@H](F)C[C@@]21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1.
What is the InChIKey of (1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]?
The InChIKey is BHGCDOSWUQZQJE-OVWKYPIYSA-N. The full InChI is InChI=1S/C18H11BrF8N2O/c19-9-2-1-8-12(13(9)21)14(22)10(20)4-17(8)6-29-5-7(18(25,26)27)3-11(15(29)28-17)30-16(23)24/h1-3,5,10,14,16H,4,6H2/t10-,14+,17-/m1/s1.
What are the key properties of (1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine]?
(1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine] has a molecular weight of 503.19 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-7-bromo-8'-(difluoromethoxy)-1,2,8-trifluoro-6'-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-3H-imidazo[1,2-a]pyridine] is sourced from PubChem (CID 166499781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).