1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde

C16H17BrF3NO — CID 174770898

IUPAC1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde
SMILESO=CC1(Br)c2ccccc2CN1C1(C(F)(F)F)CCCCC1
InChIInChI=1S/C16H17BrF3NO/c17-15(11-22)13-7-3-2-6-12(13)10-21(15)14(16(18,19)20)8-4-1-5-9-14/h2-3,6-7,11H,1,4-5,8-10H2
InChIKeyGFANMHXXOBAAPD-UHFFFAOYSA-N
MW376.22 g/mol
LogP4.51
Rot. Bonds2

About 1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde

1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde (PubChem CID 174770898) has the molecular formula C16H17BrF3NO and a molecular weight of 376.22 g/mol. Its IUPAC name is 1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde
PubChem CID174770898
Molecular FormulaC16H17BrF3NO
Molecular Weight376.22 g/mol
Exact Mass375.04
IUPAC Name1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde
SMILESO=CC1(Br)c2ccccc2CN1C1(C(F)(F)F)CCCCC1
InChIInChI=1S/C16H17BrF3NO/c17-15(11-22)13-7-3-2-6-12(13)10-21(15)14(16(18,19)20)8-4-1-5-9-14/h2-3,6-7,11H,1,4-5,8-10H2
InChIKeyGFANMHXXOBAAPD-UHFFFAOYSA-N
XLogP4.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(4-Bromo-3-fluorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetaldehyde
CID 90284728
2-[[1-[2-(4-Fluorophenyl)ethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442297
2-[[1-[(4-Fluorophenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174442494
1-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindole-1-carbaldehyde
CID 174456464
2-[(4-Fluorophenyl)methyl]-7-iodo-1,3-dihydroisoindole-1-carbaldehyde
CID 174526567
5-Bromo-2-[(3-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174526590
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
2-Benzyl-7-(trifluoromethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174526692
2-[[4-(Trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
CID 174526727
5-Bromo-2-[(2-fluorophenyl)methyl]-7-methyl-1,3-dihydroisoindole-1-carbaldehyde
CID 174539870

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde?
The IUPAC name of 1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde (CID 174770898) is 1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde.
What is the SMILES notation for 1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde?
The canonical SMILES for 1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde is O=CC1(Br)c2ccccc2CN1C1(C(F)(F)F)CCCCC1.
What is the InChIKey of 1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde?
The InChIKey is GFANMHXXOBAAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF3NO/c17-15(11-22)13-7-3-2-6-12(13)10-21(15)14(16(18,19)20)8-4-1-5-9-14/h2-3,6-7,11H,1,4-5,8-10H2.
What are the key properties of 1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde?
1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde has a molecular weight of 376.22 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[1-(trifluoromethyl)cyclohexyl]-3H-isoindole-1-carbaldehyde is sourced from PubChem (CID 174770898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).