[[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid

C21H27BrF2NO5P — CID 69463943

IUPAC[[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)/N=C1\CC2CC(C1(C)O)C2(C)C
InChIInChI=1S/C21H27BrF2NO5P/c1-11(26)16(25-18-10-13-9-17(19(13,2)3)20(18,4)27)8-12-5-6-14(15(22)7-12)21(23,24)31(28,29)30/h5-7,13,16-17,27H,8-10H2,1-4H3,(H2,28,29,30)/b25-18+/t13?,16-,17?,20?/m0/s1
InChIKeyIYJDAJJMMWMMOK-NURBUQEDSA-N
MW522.32 g/mol
LogP4.43
Rot. Bonds6

About [[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 69463943) has the molecular formula C21H27BrF2NO5P and a molecular weight of 522.32 g/mol. Its IUPAC name is [[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID69463943
Molecular FormulaC21H27BrF2NO5P
Molecular Weight522.32 g/mol
Exact Mass521.08
IUPAC Name[[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)/N=C1\CC2CC(C1(C)O)C2(C)C
InChIInChI=1S/C21H27BrF2NO5P/c1-11(26)16(25-18-10-13-9-17(19(13,2)3)20(18,4)27)8-12-5-6-14(15(22)7-12)21(23,24)31(28,29)30/h5-7,13,16-17,27H,8-10H2,1-4H3,(H2,28,29,30)/b25-18+/t13?,16-,17?,20?/m0/s1
InChIKeyIYJDAJJMMWMMOK-NURBUQEDSA-N
XLogP4.43
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.32
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid (CID 69463943) is [[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid is CC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)c(Br)c1)/N=C1\CC2CC(C1(C)O)C2(C)C.
What is the InChIKey of [[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is IYJDAJJMMWMMOK-NURBUQEDSA-N. The full InChI is InChI=1S/C21H27BrF2NO5P/c1-11(26)16(25-18-10-13-9-17(19(13,2)3)20(18,4)27)8-12-5-6-14(15(22)7-12)21(23,24)31(28,29)30/h5-7,13,16-17,27H,8-10H2,1-4H3,(H2,28,29,30)/b25-18+/t13?,16-,17?,20?/m0/s1.
What are the key properties of [[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 522.32 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(2S)-2-[(2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)amino]-3-oxobutyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 69463943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).