5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde

C18H13F6NO2 — CID 174426822

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde
SMILESO=CC1NCc2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C18H13F6NO2/c19-17(20,21)12-3-10(4-13(6-12)18(22,23)24)9-27-14-1-2-15-11(5-14)7-25-16(15)8-26/h1-6,8,16,25H,7,9H2
InChIKeyRFVIWOGNHDMVEY-UHFFFAOYSA-N
MW389.30 g/mol
LogP4.65
Rot. Bonds4

About 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde

5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde (PubChem CID 174426822) has the molecular formula C18H13F6NO2 and a molecular weight of 389.30 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde
PubChem CID174426822
Molecular FormulaC18H13F6NO2
Molecular Weight389.30 g/mol
Exact Mass389.09
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde
SMILESO=CC1NCc2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C18H13F6NO2/c19-17(20,21)12-3-10(4-13(6-12)18(22,23)24)9-27-14-1-2-15-11(5-14)7-25-16(15)8-26/h1-6,8,16,25H,7,9H2
InChIKeyRFVIWOGNHDMVEY-UHFFFAOYSA-N
XLogP4.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroisoindol-1-one
CID 22594214
2-[6-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]acetamide
CID 22594224
1-[(2R,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidin-2-yl]ethanone
CID 58238339
1-[(2S,5S)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidin-2-yl]ethanone
CID 58238340
1-[(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidin-2-yl]ethanone
CID 59164842
Ethyl 2-[2-(ethylaminomethyl)-4-methoxy-3-[3-(trifluoromethyl)phenyl]phenyl]acetate
CID 68630504
6-(Difluoromethoxy)-1,2,3,4-tetrahydroisoquinoline-1-carbaldehyde
CID 83372564
(2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carbaldehyde
CID 87199451
ethyl 2-(7-fluoro-2,3-dihydro-1H-isoindol-4-yl)-2-(4-methoxyphenyl)acetate
CID 89651591
3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide
CID 91453241
(2S,5R)-5-[4-[2,2,2-trifluoro-1-(2-fluorophenyl)ethoxy]phenyl]pyrrolidine-2-carboxamide
CID 122555289
5-[4-[2,2,2-Trifluoro-1-(2-fluorophenyl)ethoxy]phenyl]pyrrolidine-2-carboxamide
CID 122578510

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde (CID 174426822) is 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde is O=CC1NCc2cc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde?
The InChIKey is RFVIWOGNHDMVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO2/c19-17(20,21)12-3-10(4-13(6-12)18(22,23)24)9-27-14-1-2-15-11(5-14)7-25-16(15)8-26/h1-6,8,16,25H,7,9H2.
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde?
5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde has a molecular weight of 389.30 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-isoindole-1-carbaldehyde is sourced from PubChem (CID 174426822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).