1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one

C12H12ClFO2 — CID 174577415

IUPAC1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one
SMILESCCC(=O)C1(Cl)CCc2cc(F)ccc2O1
InChIInChI=1S/C12H12ClFO2/c1-2-11(15)12(13)6-5-8-7-9(14)3-4-10(8)16-12/h3-4,7H,2,5-6H2,1H3
InChIKeyUGMXSLBFARTVRN-UHFFFAOYSA-N
MW242.68 g/mol
LogP3.06
Rot. Bonds2

About 1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one

1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one (PubChem CID 174577415) has the molecular formula C12H12ClFO2 and a molecular weight of 242.68 g/mol. Its IUPAC name is 1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one
PubChem CID174577415
Molecular FormulaC12H12ClFO2
Molecular Weight242.68 g/mol
Exact Mass242.05
IUPAC Name1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one
SMILESCCC(=O)C1(Cl)CCc2cc(F)ccc2O1
InChIInChI=1S/C12H12ClFO2/c1-2-11(15)12(13)6-5-8-7-9(14)3-4-10(8)16-12/h3-4,7H,2,5-6H2,1H3
InChIKeyUGMXSLBFARTVRN-UHFFFAOYSA-N
XLogP3.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;6-fluoro-2,2-dimethyl-3,4-dihydrochromene
CID 143131950
(2R)-6-fluoro-2-methyl-3,4-dihydrochromene-2-carbaldehyde
CID 88857910
methyl 2-(6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)acetate
CID 163392738
6-fluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-3,4-dihydrochromen-2-ol
CID 24865495
2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane
CID 143652551
ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
CID 71249243
7-fluoro-4,5-dihydro-3H-1-benzoxepin-2-one
CID 115015562
1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one
CID 83985409
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-fluoro-3,4-dihydrochromen-2-ol
CID 58400530
1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethanone
CID 71249247
N-(4-fluorophenyl)-1-propanoylcyclopropane-1-carboxamide
CID 165143774
5-fluorospiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride
CID 68958919

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one?
The IUPAC name of 1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one (CID 174577415) is 1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one.
What is the SMILES notation for 1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one?
The canonical SMILES for 1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one is CCC(=O)C1(Cl)CCc2cc(F)ccc2O1.
What is the InChIKey of 1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one?
The InChIKey is UGMXSLBFARTVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO2/c1-2-11(15)12(13)6-5-8-7-9(14)3-4-10(8)16-12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one?
1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one has a molecular weight of 242.68 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluoro-3,4-dihydrochromen-2-yl)propan-1-one is sourced from PubChem (CID 174577415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).