2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol

C18H15ClF3NO — CID 150752517

IUPAC2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol
SMILES[2H]C([2H])(O)Cn1c(Cc2ccc(Cl)cc2C(F)(F)F)cc2ccccc21
InChIInChI=1S/C18H15ClF3NO/c19-14-6-5-12(16(11-14)18(20,21)22)9-15-10-13-3-1-2-4-17(13)23(15)7-8-24/h1-6,10-11,24H,7-9H2/i8D2
InChIKeyJWECAQRXXIBSEG-MGVXTIMCSA-N
MW355.78 g/mol
LogP4.90
Rot. Bonds4

About 2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol

2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol (PubChem CID 150752517) has the molecular formula C18H15ClF3NO and a molecular weight of 355.78 g/mol. Its IUPAC name is 2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol.

Molecular Properties

Compound Name2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol
PubChem CID150752517
Molecular FormulaC18H15ClF3NO
Molecular Weight355.78 g/mol
Exact Mass355.09
IUPAC Name2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol
SMILES[2H]C([2H])(O)Cn1c(Cc2ccc(Cl)cc2C(F)(F)F)cc2ccccc21
InChIInChI=1S/C18H15ClF3NO/c19-14-6-5-12(16(11-14)18(20,21)22)9-15-10-13-3-1-2-4-17(13)23(15)7-8-24/h1-6,10-11,24H,7-9H2/i8D2
InChIKeyJWECAQRXXIBSEG-MGVXTIMCSA-N
XLogP4.90
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(1,1,2,2,2-pentadeuterioethyl)indole-5-carboxylate
CID 151020251
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-2,2-dideuterio-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 142543379
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-(2-fluoroethyl)-N-[2-hydroxy-1-[4-(1,1,2,2,2-pentadeuterioethylsulfonyl)phenyl]ethyl]indole-5-carboxamide
CID 154995517
methyl 1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-6-fluoroindole-5-carboxylate
CID 175274451
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[1-(4-cyclopropylsulfanylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 146590107
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-5-[[1-[4-[cyclopropyl(sulfino)amino]phenyl]-2-hydroxyethyl]carbamoyl]-1-(2-fluoroethyl)indole
CID 175606423
[4-chloro-2-[2-(trifluoromethyl)phenyl]phenyl]methanol
CID 134629558
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-fluoro-1-(2-fluoroethyl)indole-5-carboxamide
CID 137403513
2-[[4-chloro-2-(trifluoromethyl)phenyl]-dideuteriomethyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 154995509
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]isoindole-1,3-dione
CID 44668958
1-[(4-chloro-2-fluorophenyl)methyl]-2-methylindole
CID 114859479
1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazole-3-carboxylic acid
CID 58796837

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol?
The IUPAC name of 2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol (CID 150752517) is 2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol.
What is the SMILES notation for 2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol?
The canonical SMILES for 2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol is [2H]C([2H])(O)Cn1c(Cc2ccc(Cl)cc2C(F)(F)F)cc2ccccc21.
What is the InChIKey of 2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol?
The InChIKey is JWECAQRXXIBSEG-MGVXTIMCSA-N. The full InChI is InChI=1S/C18H15ClF3NO/c19-14-6-5-12(16(11-14)18(20,21)22)9-15-10-13-3-1-2-4-17(13)23(15)7-8-24/h1-6,10-11,24H,7-9H2/i8D2.
What are the key properties of 2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol?
2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol has a molecular weight of 355.78 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indol-1-yl]-1,1-dideuterioethanol is sourced from PubChem (CID 150752517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).