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

C19H17ClF3NO — CID 174526594

IUPAC5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCc1ccc(CN2Cc3cc(Cl)cc(C(F)(F)F)c3C2C=O)cc1
InChIInChI=1S/C19H17ClF3NO/c1-2-12-3-5-13(6-4-12)9-24-10-14-7-15(20)8-16(19(21,22)23)18(14)17(24)11-25/h3-8,11,17H,2,9-10H2,1H3
InChIKeyJZXHRFVOSGRHAY-UHFFFAOYSA-N
MW367.80 g/mol
LogP5.18
Rot. Bonds4

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

5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526594) has the molecular formula C19H17ClF3NO and a molecular weight of 367.80 g/mol. Its IUPAC name is 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526594
Molecular FormulaC19H17ClF3NO
Molecular Weight367.80 g/mol
Exact Mass367.10
IUPAC Name5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
SMILESCCc1ccc(CN2Cc3cc(Cl)cc(C(F)(F)F)c3C2C=O)cc1
InChIInChI=1S/C19H17ClF3NO/c1-2-12-3-5-13(6-4-12)9-24-10-14-7-15(20)8-16(19(21,22)23)18(14)17(24)11-25/h3-8,11,17H,2,9-10H2,1H3
InChIKeyJZXHRFVOSGRHAY-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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde (CID 174526594) is 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde is CCc1ccc(CN2Cc3cc(Cl)cc(C(F)(F)F)c3C2C=O)cc1.
What is the InChIKey of 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is JZXHRFVOSGRHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO/c1-2-12-3-5-13(6-4-12)9-24-10-14-7-15(20)8-16(19(21,22)23)18(14)17(24)11-25/h3-8,11,17H,2,9-10H2,1H3.
What are the key properties of 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-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 5-chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).