2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde

C16H14FNO — CID 174526667

IUPAC2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2cc(F)ccc2CN1Cc1ccccc1
InChIInChI=1S/C16H14FNO/c17-14-7-6-13-10-18(16(11-19)15(13)8-14)9-12-4-2-1-3-5-12/h1-8,11,16H,9-10H2
InChIKeyRFBDXCRLCMXLOR-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.08
Rot. Bonds3

About 2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde

2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526667) has the molecular formula C16H14FNO and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526667
Molecular FormulaC16H14FNO
Molecular Weight255.29 g/mol
Exact Mass255.11
IUPAC Name2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2cc(F)ccc2CN1Cc1ccccc1
InChIInChI=1S/C16H14FNO/c17-14-7-6-13-10-18(16(11-19)15(13)8-14)9-12-4-2-1-3-5-12/h1-8,11,16H,9-10H2
InChIKeyRFBDXCRLCMXLOR-UHFFFAOYSA-N
XLogP3.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.08
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

1-(1,3-Dihydroisoindol-2-yl)-2-(dimethylamino)-2-(2-fluorophenyl)ethanone
CID 72888102
3-Phenyl-2(S)-phthalimidopropan-1-al
CID 11065801
2-(1-Benzylpyrrolidin-3-yl)-2-(2,4-difluorophenyl)acetaldehyde
CID 18965337
1-Benzyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbaldehyde
CID 21758313
1-Benzyl-4-(3-fluorophenyl)pyrrolidine-3-carbaldehyde
CID 21912715
2-(Dimethylamino)-2-(4-fluorophenyl)acetaldehyde
CID 22016549
2-(Dimethylamino)-2-(2-fluorophenyl)acetaldehyde
CID 22016551
(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetaldehyde
CID 23387275
(S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)propanal
CID 57880925
2-(Dibenzylamino)-3-(3,5-difluorophenyl)-propanal
CID 58622433
(2S,4R,6R)-17-fluoro-3-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene-3,4-dicarbaldehyde
CID 59465276
(R)-2-Dibenzylamino-3-(2-fluoro-phenyl)-propionaldehyde
CID 59799850

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde (CID 174526667) is 2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2cc(F)ccc2CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is RFBDXCRLCMXLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO/c17-14-7-6-13-10-18(16(11-19)15(13)8-14)9-12-4-2-1-3-5-12/h1-8,11,16H,9-10H2.
What are the key properties of 2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde?
2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 255.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).