2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid

C18H18ClF3O3 — CID 151617860

IUPAC2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccc(CC3CCCCC3)cc2OC1(Cl)C(F)(F)F
InChIInChI=1S/C18H18ClF3O3/c19-17(18(20,21)22)14(16(23)24)10-13-7-6-12(9-15(13)25-17)8-11-4-2-1-3-5-11/h6-7,9-11H,1-5,8H2,(H,23,24)
InChIKeyQNWYSUQEEMKXJO-UHFFFAOYSA-N
MW374.79 g/mol
LogP5.17
Rot. Bonds3

About 2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid

2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 151617860) has the molecular formula C18H18ClF3O3 and a molecular weight of 374.79 g/mol. Its IUPAC name is 2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID151617860
Molecular FormulaC18H18ClF3O3
Molecular Weight374.79 g/mol
Exact Mass374.09
IUPAC Name2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccc(CC3CCCCC3)cc2OC1(Cl)C(F)(F)F
InChIInChI=1S/C18H18ClF3O3/c19-17(18(20,21)22)14(16(23)24)10-13-7-6-12(9-15(13)25-17)8-11-4-2-1-3-5-11/h6-7,9-11H,1-5,8H2,(H,23,24)
InChIKeyQNWYSUQEEMKXJO-UHFFFAOYSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.79
LogP ≤ 55.17
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 2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of 2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 151617860) is 2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for 2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid is O=C(O)C1=Cc2ccc(CC3CCCCC3)cc2OC1(Cl)C(F)(F)F.
What is the InChIKey of 2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is QNWYSUQEEMKXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3O3/c19-17(18(20,21)22)14(16(23)24)10-13-7-6-12(9-15(13)25-17)8-11-4-2-1-3-5-11/h6-7,9-11H,1-5,8H2,(H,23,24).
What are the key properties of 2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid?
2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 374.79 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 151617860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).