(2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran

C12H14ClFO — CID 167223494

IUPAC(2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran
SMILESCCC(Cl)C1c2cccc(F)c2O[C@H]1C
InChIInChI=1S/C12H14ClFO/c1-3-9(13)11-7(2)15-12-8(11)5-4-6-10(12)14/h4-7,9,11H,3H2,1-2H3/t7-,9?,11?/m0/s1
InChIKeyHJPKWGOCBUEOOJ-DSXZHNHRSA-N
MW228.69 g/mol
LogP3.71
Rot. Bonds2

About (2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran

(2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 167223494) has the molecular formula C12H14ClFO and a molecular weight of 228.69 g/mol. Its IUPAC name is (2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name(2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID167223494
Molecular FormulaC12H14ClFO
Molecular Weight228.69 g/mol
Exact Mass228.07
IUPAC Name(2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran
SMILESCCC(Cl)C1c2cccc(F)c2O[C@H]1C
InChIInChI=1S/C12H14ClFO/c1-3-9(13)11-7(2)15-12-8(11)5-4-6-10(12)14/h4-7,9,11H,3H2,1-2H3/t7-,9?,11?/m0/s1
InChIKeyHJPKWGOCBUEOOJ-DSXZHNHRSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.69
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)-N-methylmethanamine
CID 83907816
7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 83907940
7-fluoro-N-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 81480868
N-cyclopropyl-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 112716014
(4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene
CID 71102277
(4S)-8-fluoro-4-methyl-3,4-dihydro-2H-chromene
CID 89270556
3-(3-but-3-ynyldiazirin-3-yl)-N-(7-fluoro-2-methyl-2,3-dihydro-1-benzofuran-3-yl)propanamide
CID 146152908
2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene
CID 107003151
1,3-difluoro-2-pentan-3-ylbenzene
CID 123525738
1-chloro-6-fluoro-1,2,4a,9b-tetrahydrodibenzofuran
CID 167223164
6-fluoro-9,13-dimethyl-10-propan-2-yl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460904
(2R,3R)-2-(2,4-difluorophenyl)-3-methyloxirane
CID 131874606

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of (2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran (CID 167223494) is (2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for (2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for (2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran is CCC(Cl)C1c2cccc(F)c2O[C@H]1C.
What is the InChIKey of (2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is HJPKWGOCBUEOOJ-DSXZHNHRSA-N. The full InChI is InChI=1S/C12H14ClFO/c1-3-9(13)11-7(2)15-12-8(11)5-4-6-10(12)14/h4-7,9,11H,3H2,1-2H3/t7-,9?,11?/m0/s1.
What are the key properties of (2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran?
(2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 228.69 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-chloropropyl)-7-fluoro-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 167223494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).