5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid

C15H13BrClF3O3 — CID 174486980

IUPAC5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCCC1(C(F)(F)F)Oc2ccc(Cl)c(CCBr)c2C=C1C(=O)O
InChIInChI=1S/C15H13BrClF3O3/c1-2-14(15(18,19)20)10(13(21)22)7-9-8(5-6-16)11(17)3-4-12(9)23-14/h3-4,7H,2,5-6H2,1H3,(H,21,22)
InChIKeyYPBRIKVKSUOOPO-UHFFFAOYSA-N
MW413.62 g/mol
LogP4.85
Rot. Bonds4

About 5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid

5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 174486980) has the molecular formula C15H13BrClF3O3 and a molecular weight of 413.62 g/mol. Its IUPAC name is 5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID174486980
Molecular FormulaC15H13BrClF3O3
Molecular Weight413.62 g/mol
Exact Mass411.97
IUPAC Name5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCCC1(C(F)(F)F)Oc2ccc(Cl)c(CCBr)c2C=C1C(=O)O
InChIInChI=1S/C15H13BrClF3O3/c1-2-14(15(18,19)20)10(13(21)22)7-9-8(5-6-16)11(17)3-4-12(9)23-14/h3-4,7H,2,5-6H2,1H3,(H,21,22)
InChIKeyYPBRIKVKSUOOPO-UHFFFAOYSA-N
XLogP4.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of 5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 174486980) is 5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for 5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid is CCC1(C(F)(F)F)Oc2ccc(Cl)c(CCBr)c2C=C1C(=O)O.
What is the InChIKey of 5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is YPBRIKVKSUOOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF3O3/c1-2-14(15(18,19)20)10(13(21)22)7-9-8(5-6-16)11(17)3-4-12(9)23-14/h3-4,7H,2,5-6H2,1H3,(H,21,22).
What are the key properties of 5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid?
5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 413.62 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-6-chloro-2-ethyl-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 174486980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).