(4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene

C13H17FO — CID 71102277

IUPAC(4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene
SMILESCCC(C)[C@@H]1CCOc2c(F)cccc21
InChIInChI=1S/C13H17FO/c1-3-9(2)10-7-8-15-13-11(10)5-4-6-12(13)14/h4-6,9-10H,3,7-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyUXKQTWXKCWJPBQ-AXDSSHIGSA-N
MW208.28 g/mol
LogP3.74
Rot. Bonds2

About (4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene

(4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene (PubChem CID 71102277) has the molecular formula C13H17FO and a molecular weight of 208.28 g/mol. Its IUPAC name is (4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene
PubChem CID71102277
Molecular FormulaC13H17FO
Molecular Weight208.28 g/mol
Exact Mass208.13
IUPAC Name(4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene
SMILESCCC(C)[C@@H]1CCOc2c(F)cccc21
InChIInChI=1S/C13H17FO/c1-3-9(2)10-7-8-15-13-11(10)5-4-6-12(13)14/h4-6,9-10H,3,7-8H2,1-2H3/t9?,10-/m0/s1
InChIKeyUXKQTWXKCWJPBQ-AXDSSHIGSA-N
XLogP3.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene?
The IUPAC name of (4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene (CID 71102277) is (4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene.
What is the SMILES notation for (4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene?
The canonical SMILES for (4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene is CCC(C)[C@@H]1CCOc2c(F)cccc21.
What is the InChIKey of (4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene?
The InChIKey is UXKQTWXKCWJPBQ-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H17FO/c1-3-9(2)10-7-8-15-13-11(10)5-4-6-12(13)14/h4-6,9-10H,3,7-8H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of (4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene?
(4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene has a molecular weight of 208.28 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene is sourced from PubChem (CID 71102277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).