7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene

C18H23F3O — CID 141098242

IUPAC7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene
SMILESCCC1(C(F)(F)F)C=Cc2ccc(CCC(C)(C)C)cc2O1
InChIInChI=1S/C18H23F3O/c1-5-17(18(19,20)21)11-9-14-7-6-13(12-15(14)22-17)8-10-16(2,3)4/h6-7,9,11-12H,5,8,10H2,1-4H3
InChIKeyJLNMPYJKDKNWCE-UHFFFAOYSA-N
MW312.38 g/mol
LogP5.78
Rot. Bonds3

About 7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene

7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene (PubChem CID 141098242) has the molecular formula C18H23F3O and a molecular weight of 312.38 g/mol. Its IUPAC name is 7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene.

Molecular Properties

Compound Name7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene
PubChem CID141098242
Molecular FormulaC18H23F3O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene
SMILESCCC1(C(F)(F)F)C=Cc2ccc(CCC(C)(C)C)cc2O1
InChIInChI=1S/C18H23F3O/c1-5-17(18(19,20)21)11-9-14-7-6-13(12-15(14)22-17)8-10-16(2,3)4/h6-7,9,11-12H,5,8,10H2,1-4H3
InChIKeyJLNMPYJKDKNWCE-UHFFFAOYSA-N
XLogP5.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.38
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene?
The IUPAC name of 7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene (CID 141098242) is 7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene.
What is the SMILES notation for 7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene?
The canonical SMILES for 7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene is CCC1(C(F)(F)F)C=Cc2ccc(CCC(C)(C)C)cc2O1.
What is the InChIKey of 7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene?
The InChIKey is JLNMPYJKDKNWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O/c1-5-17(18(19,20)21)11-9-14-7-6-13(12-15(14)22-17)8-10-16(2,3)4/h6-7,9,11-12H,5,8,10H2,1-4H3.
What are the key properties of 7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene?
7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene has a molecular weight of 312.38 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethylbutyl)-2-ethyl-2-(trifluoromethyl)chromene is sourced from PubChem (CID 141098242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).