6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene

C14H14ClFO — CID 10848455

IUPAC6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene
SMILESC#CC1c2cc(Cl)ccc2OCC1C(C)(C)F
InChIInChI=1S/C14H14ClFO/c1-4-10-11-7-9(15)5-6-13(11)17-8-12(10)14(2,3)16/h1,5-7,10,12H,8H2,2-3H3
InChIKeyLPVNKUZJFXBRBE-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.81
Rot. Bonds1

About 6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene

6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene (PubChem CID 10848455) has the molecular formula C14H14ClFO and a molecular weight of 252.72 g/mol. Its IUPAC name is 6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene
PubChem CID10848455
Molecular FormulaC14H14ClFO
Molecular Weight252.72 g/mol
Exact Mass252.07
IUPAC Name6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene
SMILESC#CC1c2cc(Cl)ccc2OCC1C(C)(C)F
InChIInChI=1S/C14H14ClFO/c1-4-10-11-7-9(15)5-6-13(11)17-8-12(10)14(2,3)16/h1,5-7,10,12H,8H2,2-3H3
InChIKeyLPVNKUZJFXBRBE-UHFFFAOYSA-N
XLogP3.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene?
The IUPAC name of 6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene (CID 10848455) is 6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene.
What is the SMILES notation for 6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene?
The canonical SMILES for 6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene is C#CC1c2cc(Cl)ccc2OCC1C(C)(C)F.
What is the InChIKey of 6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene?
The InChIKey is LPVNKUZJFXBRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFO/c1-4-10-11-7-9(15)5-6-13(11)17-8-12(10)14(2,3)16/h1,5-7,10,12H,8H2,2-3H3.
What are the key properties of 6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene?
6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene has a molecular weight of 252.72 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethynyl-3-(2-fluoropropan-2-yl)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 10848455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).