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

C18H14F5NO — CID 174539894

IUPAC5-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1ccc(CN2Cc3cc(F)cc(C(F)(F)F)c3C2C=O)cc1F
InChIInChI=1S/C18H14F5NO/c1-10-2-3-11(4-15(10)20)7-24-8-12-5-13(19)6-14(18(21,22)23)17(12)16(24)9-25/h2-6,9,16H,7-8H2,1H3
InChIKeyBMTNQWZVANKBDO-UHFFFAOYSA-N
MW355.31 g/mol
LogP4.55
Rot. Bonds3

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

5-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174539894) has the molecular formula C18H14F5NO and a molecular weight of 355.31 g/mol. Its IUPAC name is 5-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174539894
Molecular FormulaC18H14F5NO
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Name5-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
SMILESCc1ccc(CN2Cc3cc(F)cc(C(F)(F)F)c3C2C=O)cc1F
InChIInChI=1S/C18H14F5NO/c1-10-2-3-11(4-15(10)20)7-24-8-12-5-13(19)6-14(18(21,22)23)17(12)16(24)9-25/h2-6,9,16H,7-8H2,1H3
InChIKeyBMTNQWZVANKBDO-UHFFFAOYSA-N
XLogP4.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 54.55
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

5-Fluoro-2-(4-ethyl-benzyl)-7-trifluoromethyl-2,3-dihydro-isoindol-1-one
CID 16039717
5-fluoro-7-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
CID 57949677
5-Fluoro-2-(3-fluoro-4-methyl-benzyl)-7-trifluoromethyl-2,3-dihydro-isoindol-1-one
CID 57949817
2-[(4-Ethylphenyl)methyl]-3,3,4,5-tetrafluoro-7-methylisoindol-1-one
CID 66873069
2-[(3-fluoro-4-methylphenyl)methyl]-7-methyl-5-(trifluoromethyl)-3H-isoindol-1-one
CID 70328242
2-[(2R,4S)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde
CID 89128668
2-[(2R,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(fluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde
CID 89128751
2-[(2S,4S,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde
CID 89128753
2-[(2S,4R,6R)-1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-propyl-6-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidin-4-yl]acetaldehyde
CID 89128754
4-phenyl-3-[[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzaldehyde
CID 139550916
7-ethyl-5-fluoro-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-1-one
CID 143187868
2-[[Cyclopentyl(methyl)amino]methyl]-5-[(2,4-difluorophenyl)methyl]-4-methylbenzaldehyde
CID 146614279

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 5-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde (CID 174539894) is 5-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 5-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 5-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde is Cc1ccc(CN2Cc3cc(F)cc(C(F)(F)F)c3C2C=O)cc1F.
What is the InChIKey of 5-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is BMTNQWZVANKBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5NO/c1-10-2-3-11(4-15(10)20)7-24-8-12-5-13(19)6-14(18(21,22)23)17(12)16(24)9-25/h2-6,9,16H,7-8H2,1H3.
What are the key properties of 5-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde?
5-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 355.31 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174539894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).