6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid

C14H14ClF3O3 — CID 143008980

IUPAC6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
SMILESCC(C)C1=C2OC(C(F)(F)F)C(C(=O)O)=CC2CC(Cl)=C1
InChIInChI=1S/C14H14ClF3O3/c1-6(2)9-5-8(15)3-7-4-10(13(19)20)12(14(16,17)18)21-11(7)9/h4-7,12H,3H2,1-2H3,(H,19,20)
InChIKeyUYRSSCBOSUJACJ-UHFFFAOYSA-N
MW322.71 g/mol
LogP4.01
Rot. Bonds2

About 6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid

6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid (PubChem CID 143008980) has the molecular formula C14H14ClF3O3 and a molecular weight of 322.71 g/mol. Its IUPAC name is 6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
PubChem CID143008980
Molecular FormulaC14H14ClF3O3
Molecular Weight322.71 g/mol
Exact Mass322.06
IUPAC Name6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
SMILESCC(C)C1=C2OC(C(F)(F)F)C(C(=O)O)=CC2CC(Cl)=C1
InChIInChI=1S/C14H14ClF3O3/c1-6(2)9-5-8(15)3-7-4-10(13(19)20)12(14(16,17)18)21-11(7)9/h4-7,12H,3H2,1-2H3,(H,19,20)
InChIKeyUYRSSCBOSUJACJ-UHFFFAOYSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-8-methyl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
CID 70334980
8-chloro-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid
CID 70337941
7-tert-butyl-6-chloro-2-(trifluoromethyl)-5H-chromene-3-carboxylic acid
CID 91270142
(6Z)-6-(1-chloroprop-2-enylidene)-5-methylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 142174485
(6E)-5-methylidene-6-(4-methylpent-1-en-3-ylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 142836912
(6Z)-6-(1-chloroprop-2-enylidene)-2-(1,1-difluoroethyl)-5-methylidene-2H-pyran-3-carboxylic acid
CID 142920513
(2S)-6,8-dimethyl-2-(trifluoromethyl)-8,8a-dihydro-2H-chromene-3-carboxylic acid
CID 146474352
8-chloro-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid
CID 146859755
(5Z,6E)-5,6-di(ethylidene)-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 156516507
(5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 156516549
(2S,5Z,6E)-5-ethylidene-6-prop-2-enylidene-2-(trifluoromethyl)-2H-pyran-3-carboxylic acid
CID 156516579
6,7,7-Trichloro-8-propoxy-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid
CID 150657261

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid?
The IUPAC name of 6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid (CID 143008980) is 6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid?
The canonical SMILES for 6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid is CC(C)C1=C2OC(C(F)(F)F)C(C(=O)O)=CC2CC(Cl)=C1.
What is the InChIKey of 6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid?
The InChIKey is UYRSSCBOSUJACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3O3/c1-6(2)9-5-8(15)3-7-4-10(13(19)20)12(14(16,17)18)21-11(7)9/h4-7,12H,3H2,1-2H3,(H,19,20).
What are the key properties of 6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid?
6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid has a molecular weight of 322.71 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-propan-2-yl-2-(trifluoromethyl)-4a,5-dihydro-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 143008980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).