3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde

C16H13FO2 — CID 175392412

IUPAC3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde
SMILESO=CC1OC(c2ccccc2F)Cc2ccccc21
InChIInChI=1S/C16H13FO2/c17-14-8-4-3-7-13(14)15-9-11-5-1-2-6-12(11)16(10-18)19-15/h1-8,10,15-16H,9H2
InChIKeyITXNAEQWNLLUDS-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.38
Rot. Bonds2

About 3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde

3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde (PubChem CID 175392412) has the molecular formula C16H13FO2 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde.

Molecular Properties

Compound Name3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde
PubChem CID175392412
Molecular FormulaC16H13FO2
Molecular Weight256.28 g/mol
Exact Mass256.09
IUPAC Name3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde
SMILESO=CC1OC(c2ccccc2F)Cc2ccccc21
InChIInChI=1S/C16H13FO2/c17-14-8-4-3-7-13(14)15-9-11-5-1-2-6-12(11)16(10-18)19-15/h1-8,10,15-16H,9H2
InChIKeyITXNAEQWNLLUDS-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R,14R,19S)-27,28-dioxaheptacyclo[17.7.1.16,14.02,17.04,15.07,12.020,25]octacosa-2(17),3,7,9,11,15,20,22,24-nonaene
CID 139054065
(2S,6R)-4-bromo-2,6-bis(2-fluorophenyl)oxane
CID 166436706
3-methyl-1,3-dihydro-2-benzofuran-1-carbaldehyde
CID 149481699
1-(2-fluorophenyl)-1,3-dihydro-2-benzofuran
CID 151716486
3-(2-fluorophenyl)cyclobutan-1-one
CID 53403957
1-oxo-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-4-carbaldehyde
CID 20709544
[4-(2-fluorophenyl)-1,3-dioxolan-2-yl]methanamine
CID 82158224
(1R,3R)-3-(4-chlorophenyl)-3,4-dihydro-1H-isochromen-1-ol
CID 10706498
2,17-dioxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene
CID 155934792
(1S,2R,6S)-2-(2-fluorophenyl)-3,4,7-trioxabicyclo[4.1.0]heptane
CID 24797239
4-(2-fluorophenyl)piperidine-1-carbaldehyde
CID 87956080
cis-(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropane-1-carbaldehyde
CID 174141637

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde?
The IUPAC name of 3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde (CID 175392412) is 3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde.
What is the SMILES notation for 3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde?
The canonical SMILES for 3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde is O=CC1OC(c2ccccc2F)Cc2ccccc21.
What is the InChIKey of 3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde?
The InChIKey is ITXNAEQWNLLUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO2/c17-14-8-4-3-7-13(14)15-9-11-5-1-2-6-12(11)16(10-18)19-15/h1-8,10,15-16H,9H2.
What are the key properties of 3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde?
3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde has a molecular weight of 256.28 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-3,4-dihydro-1H-isochromene-1-carbaldehyde is sourced from PubChem (CID 175392412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).