3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one

C16H23F3N2O2 — CID 167821979

IUPAC3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one
SMILESCCCC(O)(Cn1cnc2c(c1=O)CC(C)(C)CC2)C(F)(F)F
InChIInChI=1S/C16H23F3N2O2/c1-4-6-15(23,16(17,18)19)9-21-10-20-12-5-7-14(2,3)8-11(12)13(21)22/h10,23H,4-9H2,1-3H3
InChIKeySFVLKYPXNFATQL-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.85
Rot. Bonds4

About 3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one

3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one (PubChem CID 167821979) has the molecular formula C16H23F3N2O2 and a molecular weight of 332.37 g/mol. Its IUPAC name is 3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one
PubChem CID167821979
Molecular FormulaC16H23F3N2O2
Molecular Weight332.37 g/mol
Exact Mass332.17
IUPAC Name3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one
SMILESCCCC(O)(Cn1cnc2c(c1=O)CC(C)(C)CC2)C(F)(F)F
InChIInChI=1S/C16H23F3N2O2/c1-4-6-15(23,16(17,18)19)9-21-10-20-12-5-7-14(2,3)8-11(12)13(21)22/h10,23H,4-9H2,1-3H3
InChIKeySFVLKYPXNFATQL-UHFFFAOYSA-N
XLogP2.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one?
The IUPAC name of 3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one (CID 167821979) is 3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one.
What is the SMILES notation for 3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one?
The canonical SMILES for 3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one is CCCC(O)(Cn1cnc2c(c1=O)CC(C)(C)CC2)C(F)(F)F.
What is the InChIKey of 3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one?
The InChIKey is SFVLKYPXNFATQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O2/c1-4-6-15(23,16(17,18)19)9-21-10-20-12-5-7-14(2,3)8-11(12)13(21)22/h10,23H,4-9H2,1-3H3.
What are the key properties of 3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one?
3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one has a molecular weight of 332.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-2-(trifluoromethyl)pentyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-one is sourced from PubChem (CID 167821979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).