N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine

C27H29FN2O — CID 23758759

IUPACN,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine
SMILES[H]/N=c1\ccc2c(-c3ccc(F)cc3)c3ccc(N(CCCC)CCCC)cc3oc-2c1
InChIInChI=1S/C27H29FN2O/c1-3-5-15-30(16-6-4-2)22-12-14-24-26(18-22)31-25-17-21(29)11-13-23(25)27(24)19-7-9-20(28)10-8-19/h7-14,17-18,29H,3-6,15-16H2,1-2H3/b29-21+
InChIKeyFTGMILZLOAUGKU-XHLNEMQHSA-N
MW416.54 g/mol
LogP7.23
Rot. Bonds8

About N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine

N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine (PubChem CID 23758759) has the molecular formula C27H29FN2O and a molecular weight of 416.54 g/mol. Its IUPAC name is N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine.

Molecular Properties

Compound NameN,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine
PubChem CID23758759
Molecular FormulaC27H29FN2O
Molecular Weight416.54 g/mol
Exact Mass416.23
IUPAC NameN,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine
SMILES[H]/N=c1\ccc2c(-c3ccc(F)cc3)c3ccc(N(CCCC)CCCC)cc3oc-2c1
InChIInChI=1S/C27H29FN2O/c1-3-5-15-30(16-6-4-2)22-12-14-24-26(18-22)31-25-17-21(29)11-13-23(25)27(24)19-7-9-20(28)10-8-19/h7-14,17-18,29H,3-6,15-16H2,1-2H3/b29-21+
InChIKeyFTGMILZLOAUGKU-XHLNEMQHSA-N
XLogP7.23
TPSA40.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine?
The IUPAC name of N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine (CID 23758759) is N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine.
What is the SMILES notation for N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine?
The canonical SMILES for N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine is [H]/N=c1\ccc2c(-c3ccc(F)cc3)c3ccc(N(CCCC)CCCC)cc3oc-2c1.
What is the InChIKey of N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine?
The InChIKey is FTGMILZLOAUGKU-XHLNEMQHSA-N. The full InChI is InChI=1S/C27H29FN2O/c1-3-5-15-30(16-6-4-2)22-12-14-24-26(18-22)31-25-17-21(29)11-13-23(25)27(24)19-7-9-20(28)10-8-19/h7-14,17-18,29H,3-6,15-16H2,1-2H3/b29-21+.
What are the key properties of N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine?
N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine has a molecular weight of 416.54 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-9-(4-fluorophenyl)-6-iminoxanthen-3-amine is sourced from PubChem (CID 23758759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).