[[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

C20H20BrF2N2O3P — CID 143505962

IUPAC[[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESNc1ccc2c(c1)c1c(n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)CCCC1
InChIInChI=1S/C20H20BrF2N2O3P/c21-17-9-12(5-7-16(17)20(22,23)29(26,27)28)11-25-18-4-2-1-3-14(18)15-10-13(24)6-8-19(15)25/h5-10H,1-4,11,24H2,(H2,26,27,28)
InChIKeyQOIZXNOWUWUHDT-UHFFFAOYSA-N
MW485.27 g/mol
LogP5.14
Rot. Bonds4

About [[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

[[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (PubChem CID 143505962) has the molecular formula C20H20BrF2N2O3P and a molecular weight of 485.27 g/mol. Its IUPAC name is [[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
PubChem CID143505962
Molecular FormulaC20H20BrF2N2O3P
Molecular Weight485.27 g/mol
Exact Mass484.04
IUPAC Name[[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESNc1ccc2c(c1)c1c(n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)CCCC1
InChIInChI=1S/C20H20BrF2N2O3P/c21-17-9-12(5-7-16(17)20(22,23)29(26,27)28)11-25-18-4-2-1-3-14(18)15-10-13(24)6-8-19(15)25/h5-10H,1-4,11,24H2,(H2,26,27,28)
InChIKeyQOIZXNOWUWUHDT-UHFFFAOYSA-N
XLogP5.14
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.27
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (CID 143505962) is [[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is Nc1ccc2c(c1)c1c(n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)CCCC1.
What is the InChIKey of [[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The InChIKey is QOIZXNOWUWUHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF2N2O3P/c21-17-9-12(5-7-16(17)20(22,23)29(26,27)28)11-25-18-4-2-1-3-14(18)15-10-13(24)6-8-19(15)25/h5-10H,1-4,11,24H2,(H2,26,27,28).
What are the key properties of [[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
[[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid has a molecular weight of 485.27 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(6-amino-1,2,3,4-tetrahydrocarbazol-9-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 143505962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).