1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine

C18H20BrF3N2S — CID 174091244

IUPAC1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine
SMILESCC(C)(C)SN=C(c1cn(C2CCC2)c2cc(Br)c(F)cc12)C(F)F
InChIInChI=1S/C18H20BrF3N2S/c1-18(2,3)25-23-16(17(21)22)12-9-24(10-5-4-6-10)15-8-13(19)14(20)7-11(12)15/h7-10,17H,4-6H2,1-3H3
InChIKeyCUBJFWGQPBCFSX-UHFFFAOYSA-N
MW433.34 g/mol
LogP6.77
Rot. Bonds4

About 1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine

1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine (PubChem CID 174091244) has the molecular formula C18H20BrF3N2S and a molecular weight of 433.34 g/mol. Its IUPAC name is 1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine.

Molecular Properties

Compound Name1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine
PubChem CID174091244
Molecular FormulaC18H20BrF3N2S
Molecular Weight433.34 g/mol
Exact Mass432.05
IUPAC Name1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine
SMILESCC(C)(C)SN=C(c1cn(C2CCC2)c2cc(Br)c(F)cc12)C(F)F
InChIInChI=1S/C18H20BrF3N2S/c1-18(2,3)25-23-16(17(21)22)12-9-24(10-5-4-6-10)15-8-13(19)14(20)7-11(12)15/h7-10,17H,4-6H2,1-3H3
InChIKeyCUBJFWGQPBCFSX-UHFFFAOYSA-N
XLogP6.77
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.34
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 19807250
tert-butyl-[[1-(6-chloro-1-cyclobutyl-5-fluoropyrrolo[2,3-b]pyridin-3-yl)-2,2-difluoroethylidene]amino]-oxidosulfanium
CID 174059869
6-bromo-5-fluoro-1-(oxetan-3-yl)indole-3-carboxylic acid
CID 170653145
1-[6-bromo-1-(2,2-dimethylpropyl)-5-fluoroindol-3-yl]-2,2-difluoroethanone
CID 168956972
1-cyclobutyl-7-(cyclobutylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 3009588
3-acetyl-1-cyclopropyl-6,7-difluoroquinolin-4-one
CID 59099816
3-acetyl-1-cyclopentyl-7-(cyclopropylmethylamino)-6-fluoroquinolin-4-one
CID 143677029
3-tert-butyl-1-cyclopentyl-5-fluoroindole
CID 137421345
2-methoxyethyl 7-cyclopentyloxy-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 163613690
1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 82248137
2-[[7-(cyclohexylamino)-1-cyclopentyl-6-fluoro-4-oxoquinoline-3-carbonyl]amino]acetic acid
CID 23117753
2-[(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)amino]ethylazanium
CID 118985532

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine?
The IUPAC name of 1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine (CID 174091244) is 1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine.
What is the SMILES notation for 1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine?
The canonical SMILES for 1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine is CC(C)(C)SN=C(c1cn(C2CCC2)c2cc(Br)c(F)cc12)C(F)F.
What is the InChIKey of 1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine?
The InChIKey is CUBJFWGQPBCFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF3N2S/c1-18(2,3)25-23-16(17(21)22)12-9-24(10-5-4-6-10)15-8-13(19)14(20)7-11(12)15/h7-10,17H,4-6H2,1-3H3.
What are the key properties of 1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine?
1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine has a molecular weight of 433.34 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1-cyclobutyl-5-fluoroindol-3-yl)-N-tert-butylsulfanyl-2,2-difluoroethanimine is sourced from PubChem (CID 174091244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).