2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol

C18H23F2N3O — CID 133385042

IUPAC2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol
SMILESOC1CCCCC1CCCNc1nc(C(F)F)nc2ccccc12
InChIInChI=1S/C18H23F2N3O/c19-16(20)18-22-14-9-3-2-8-13(14)17(23-18)21-11-5-7-12-6-1-4-10-15(12)24/h2-3,8-9,12,15-16,24H,1,4-7,10-11H2,(H,21,22,23)
InChIKeyQQDLZALCZDRDFJ-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.31
Rot. Bonds6

About 2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol

2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol (PubChem CID 133385042) has the molecular formula C18H23F2N3O and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol
PubChem CID133385042
Molecular FormulaC18H23F2N3O
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol
SMILESOC1CCCCC1CCCNc1nc(C(F)F)nc2ccccc12
InChIInChI=1S/C18H23F2N3O/c19-16(20)18-22-14-9-3-2-8-13(14)17(23-18)21-11-5-7-12-6-1-4-10-15(12)24/h2-3,8-9,12,15-16,24H,1,4-7,10-11H2,(H,21,22,23)
InChIKeyQQDLZALCZDRDFJ-UHFFFAOYSA-N
XLogP4.31
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol?
The IUPAC name of 2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol (CID 133385042) is 2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol?
The canonical SMILES for 2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol is OC1CCCCC1CCCNc1nc(C(F)F)nc2ccccc12.
What is the InChIKey of 2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol?
The InChIKey is QQDLZALCZDRDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O/c19-16(20)18-22-14-9-3-2-8-13(14)17(23-18)21-11-5-7-12-6-1-4-10-15(12)24/h2-3,8-9,12,15-16,24H,1,4-7,10-11H2,(H,21,22,23).
What are the key properties of 2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol?
2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol has a molecular weight of 335.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol is sourced from PubChem (CID 133385042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).