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

C17H12ClF4NO — CID 174540196

IUPAC7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(Cl)cc(F)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12ClF4NO/c18-14-6-13(19)5-11-8-23(15(9-24)16(11)14)7-10-1-3-12(4-2-10)17(20,21)22/h1-6,9,15H,7-8H2
InChIKeyCWLVHZNTQAZRFV-UHFFFAOYSA-N
MW357.73 g/mol
LogP4.75
Rot. Bonds3

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

7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174540196) has the molecular formula C17H12ClF4NO and a molecular weight of 357.73 g/mol. Its IUPAC name is 7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174540196
Molecular FormulaC17H12ClF4NO
Molecular Weight357.73 g/mol
Exact Mass357.05
IUPAC Name7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(Cl)cc(F)cc2CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12ClF4NO/c18-14-6-13(19)5-11-8-23(15(9-24)16(11)14)7-10-1-3-12(4-2-10)17(20,21)22/h1-6,9,15H,7-8H2
InChIKeyCWLVHZNTQAZRFV-UHFFFAOYSA-N
XLogP4.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.73
LogP ≤ 54.75
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-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
CID 57949737
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
7-chloro-2-cyclopropyl-5-fluoro-1-methyl-3H-isoindole-1-carbaldehyde
CID 174526558
5-Chloro-2-(cyclopropylmethyl)-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526566
2-[(4-Chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526586
5-Chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526594
7-Chloro-5-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526613
7-Chloro-2-[(4-ethylphenyl)methyl]-5-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526637
2-[(4-Ethylphenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526652
2-Benzyl-6-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174526667
5-Fluoro-7-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526675

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174540196) is 7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2c(Cl)cc(F)cc2CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is CWLVHZNTQAZRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4NO/c18-14-6-13(19)5-11-8-23(15(9-24)16(11)14)7-10-1-3-12(4-2-10)17(20,21)22/h1-6,9,15H,7-8H2.
What are the key properties of 7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 357.73 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174540196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).