2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one

C18H20F3NO3 — CID 141103180

IUPAC2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one
SMILESCCCC1C(=O)CCC1C(=O)N1COc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C18H20F3NO3/c1-2-3-13-14(5-6-15(13)23)17(24)22-9-11-8-12(18(19,20)21)4-7-16(11)25-10-22/h4,7-8,13-14H,2-3,5-6,9-10H2,1H3
InChIKeyZZOZWLXYHUCZMI-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.78
Rot. Bonds3

About 2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one

2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one (PubChem CID 141103180) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one
PubChem CID141103180
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one
SMILESCCCC1C(=O)CCC1C(=O)N1COc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C18H20F3NO3/c1-2-3-13-14(5-6-15(13)23)17(24)22-9-11-8-12(18(19,20)21)4-7-16(11)25-10-22/h4,7-8,13-14H,2-3,5-6,9-10H2,1H3
InChIKeyZZOZWLXYHUCZMI-UHFFFAOYSA-N
XLogP3.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one?
The IUPAC name of 2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one (CID 141103180) is 2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one.
What is the SMILES notation for 2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one?
The canonical SMILES for 2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one is CCCC1C(=O)CCC1C(=O)N1COc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one?
The InChIKey is ZZOZWLXYHUCZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO3/c1-2-3-13-14(5-6-15(13)23)17(24)22-9-11-8-12(18(19,20)21)4-7-16(11)25-10-22/h4,7-8,13-14H,2-3,5-6,9-10H2,1H3.
What are the key properties of 2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one?
2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one has a molecular weight of 355.36 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one is sourced from PubChem (CID 141103180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).