7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine

C14H14ClF3O3 — CID 143004415

IUPAC7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)C(F)O2.FF
InChIInChI=1S/C14H14ClFO3.F2/c1-14(2,3)9-6-11-7(5-10(9)15)4-8(13(17)18)12(16)19-11;1-2/h4-6,12H,1-3H3,(H,17,18);
InChIKeySUKDYWWVJUBHTI-UHFFFAOYSA-N
MW322.71 g/mol
LogP4.63
Rot. Bonds1

About 7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine

7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine (PubChem CID 143004415) has the molecular formula C14H14ClF3O3 and a molecular weight of 322.71 g/mol. Its IUPAC name is 7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine.

Molecular Properties

Compound Name7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine
PubChem CID143004415
Molecular FormulaC14H14ClF3O3
Molecular Weight322.71 g/mol
Exact Mass322.06
IUPAC Name7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine
SMILESCC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)C(F)O2.FF
InChIInChI=1S/C14H14ClFO3.F2/c1-14(2,3)9-6-11-7(5-10(9)15)4-8(13(17)18)12(16)19-11;1-2/h4-6,12H,1-3H3,(H,17,18);
InChIKeySUKDYWWVJUBHTI-UHFFFAOYSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine?
The IUPAC name of 7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine (CID 143004415) is 7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine.
What is the SMILES notation for 7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine?
The canonical SMILES for 7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine is CC(C)(C)c1cc2c(cc1Cl)C=C(C(=O)O)C(F)O2.FF.
What is the InChIKey of 7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine?
The InChIKey is SUKDYWWVJUBHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFO3.F2/c1-14(2,3)9-6-11-7(5-10(9)15)4-8(13(17)18)12(16)19-11;1-2/h4-6,12H,1-3H3,(H,17,18);.
What are the key properties of 7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine?
7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine has a molecular weight of 322.71 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-6-chloro-2-fluoro-2H-chromene-3-carboxylic acid;molecular fluorine is sourced from PubChem (CID 143004415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).