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

C17H12ClF4NO — CID 174526586

IUPAC2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(cc(F)cc2C(F)(F)F)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClF4NO/c18-12-3-1-10(2-4-12)7-23-8-11-5-13(19)6-14(17(20,21)22)16(11)15(23)9-24/h1-6,9,15H,7-8H2
InChIKeyFULRQNARRNKKOU-UHFFFAOYSA-N
MW357.73 g/mol
LogP4.75
Rot. Bonds3

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

2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174526586) has the molecular formula C17H12ClF4NO and a molecular weight of 357.73 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174526586
Molecular FormulaC17H12ClF4NO
Molecular Weight357.73 g/mol
Exact Mass357.05
IUPAC Name2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2c(cc(F)cc2C(F)(F)F)CN1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClF4NO/c18-12-3-1-10(2-4-12)7-23-8-11-5-13(19)6-14(17(20,21)22)16(11)15(23)9-24/h1-6,9,15H,7-8H2
InChIKeyFULRQNARRNKKOU-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

2-[(1S)-1-(4-chlorophenyl)ethyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one
CID 57949328
5-Fluoro-2-(4-chloro-benzyl)-7-trifluoromethyl-2,3-dihydro-isoindol-1-one
CID 57949441
5-Chloro-2-(4-fluoro-benzyl)-7-trifluoromethyl-2,3-dihydro-isoindol-1-one
CID 57949628
2-[1-Benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde
CID 87252561
3-[1-Carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride
CID 91066532
3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one
CID 123796972
2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-3H-isoindol-1-one;ethane
CID 143187779
3-[3,5-Bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene
CID 145232903
3-[2-chloro-3-(trifluoromethyl)phenyl]-1-(2-ethyl-3-methylidene-1H-isoindol-1-yl)propan-1-one;methane
CID 158467261
6-Chloro-2-[1-(2,5-difluorophenyl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-1,3-dihydroisoindole-1-carbaldehyde
CID 174052780
5-Chloro-2-(cyclopropylmethyl)-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526566
5-Chloro-2-[(4-ethylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526594

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde (CID 174526586) is 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2c(cc(F)cc2C(F)(F)F)CN1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is FULRQNARRNKKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4NO/c18-12-3-1-10(2-4-12)7-23-8-11-5-13(19)6-14(17(20,21)22)16(11)15(23)9-24/h1-6,9,15H,7-8H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-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 2-[(4-chlorophenyl)methyl]-5-fluoro-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174526586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).