5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene

C12H13ClF2O — CID 166752785

IUPAC5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene
SMILESCC(C)C1c2c(Cl)cccc2OCC1(F)F
InChIInChI=1S/C12H13ClF2O/c1-7(2)11-10-8(13)4-3-5-9(10)16-6-12(11,14)15/h3-5,7,11H,6H2,1-2H3
InChIKeyHJVKTXDBGBPDPA-UHFFFAOYSA-N
MW246.68 g/mol
LogP4.11
Rot. Bonds1

About 5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene

5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene (PubChem CID 166752785) has the molecular formula C12H13ClF2O and a molecular weight of 246.68 g/mol. Its IUPAC name is 5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene.

Molecular Properties

Compound Name5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene
PubChem CID166752785
Molecular FormulaC12H13ClF2O
Molecular Weight246.68 g/mol
Exact Mass246.06
IUPAC Name5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene
SMILESCC(C)C1c2c(Cl)cccc2OCC1(F)F
InChIInChI=1S/C12H13ClF2O/c1-7(2)11-10-8(13)4-3-5-9(10)16-6-12(11,14)15/h3-5,7,11H,6H2,1-2H3
InChIKeyHJVKTXDBGBPDPA-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.68
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Chloro-2-methylanisole
CID 76749
3-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 45268104
(3Z)-3-[(4-chlorophenyl)methylidene]-4H-chromene
CID 45268973
3-[3-(3-chlorophenyl)propyl]-3,4-dihydro-2H-chromene
CID 137654412
Benzene, 1,1'-oxybis-, monochloro mono(2-methylpropyl) deriv.
CID 172551
3-benzyl-6-chloro-3,4-dihydro-2H-chromene
CID 45269837
(3Z)-3-[(E)-3-(4-chlorophenyl)prop-2-enylidene]-4H-chromene
CID 57392313
2H-1-Benzopyran, 6-chloro-3,4-dihydro-3-phenyl-
CID 500473
3-(4-Chlorophenyl)chromane
CID 500474
2-(2,4-Dichlorophenyl)chromane
CID 503327
5-chloro-6-iodo-3,4-dihydro-2H-1-benzopyran
CID 59606716
2-(5-Chlorochroman-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59606763

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene?
The IUPAC name of 5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene (CID 166752785) is 5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene.
What is the SMILES notation for 5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene?
The canonical SMILES for 5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene is CC(C)C1c2c(Cl)cccc2OCC1(F)F.
What is the InChIKey of 5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene?
The InChIKey is HJVKTXDBGBPDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O/c1-7(2)11-10-8(13)4-3-5-9(10)16-6-12(11,14)15/h3-5,7,11H,6H2,1-2H3.
What are the key properties of 5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene?
5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene has a molecular weight of 246.68 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,3-difluoro-4-propan-2-yl-2,4-dihydrochromene is sourced from PubChem (CID 166752785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).