7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

C19H17ClF3NO — CID 174526613

IUPAC7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCc1cc(Cl)c2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C2C=O
InChIInChI=1S/C19H17ClF3NO/c1-2-12-7-14-10-24(17(11-25)18(14)16(20)8-12)9-13-3-5-15(6-4-13)19(21,22)23/h3-8,11,17H,2,9-10H2,1H3
InChIKeyHLBUSRANQOQYNK-UHFFFAOYSA-N
MW367.80 g/mol
LogP5.18
Rot. Bonds4

About 7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526613) has the molecular formula C19H17ClF3NO and a molecular weight of 367.80 g/mol. Its IUPAC name is 7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526613
Molecular FormulaC19H17ClF3NO
Molecular Weight367.80 g/mol
Exact Mass367.10
IUPAC Name7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCc1cc(Cl)c2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C2C=O
InChIInChI=1S/C19H17ClF3NO/c1-2-12-7-14-10-24(17(11-25)18(14)16(20)8-12)9-13-3-5-15(6-4-13)19(21,22)23/h3-8,11,17H,2,9-10H2,1H3
InChIKeyHLBUSRANQOQYNK-UHFFFAOYSA-N
XLogP5.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.80
LogP ≤ 55.18
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

7-Chloro-5-ethyl-2-(4-trifluoromethyl-benzyl)-2,3-dihydro-isoindol-1-one
CID 57949529
4-[6-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-3-oxo-1H-isoindol-2-yl]-5-oxohexanal
CID 117943371
3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one
CID 123796972
2-[(2R)-4-(3-chloro-4-methylphenyl)butan-2-yl]-5-(trifluoromethyl)-1,3-dihydroisoindole;ethane
CID 144539804
3-Chloro-2-[2-[1-methyl-4-(1,1,1-trifluorobutan-2-yl)-1,3-dihydroisoindol-2-yl]-2-oxoethyl]benzonitrile
CID 145058642
1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-2-yl]propan-1-one
CID 146286907
5-[4-[3-chloro-4-(trifluoromethyl)phenyl]-3-oxobutyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one
CID 152834096
3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one;methane
CID 158467261
6-[(4-chloro-1,3-dihydroisoindol-2-yl)methyl]-2-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165379004
N-[5-[5-chloro-6-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-1,5-dioxopentan-2-yl]-N-methylformamide;methoxymethyl(methyl)azanide;tungsten
CID 165399149
6-Chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174052780
5-Bromo-7-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526546

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174526613) is 7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is CCc1cc(Cl)c2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)C2C=O.
What is the InChIKey of 7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is HLBUSRANQOQYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO/c1-2-12-7-14-10-24(17(11-25)18(14)16(20)8-12)9-13-3-5-15(6-4-13)19(21,22)23/h3-8,11,17H,2,9-10H2,1H3.
What are the key properties of 7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 367.80 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).