2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol

C15H16F3NO2 — CID 91481850

IUPAC2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol
SMILESOCC(O)(CC1(Cc2ccccc2)C=CC=N1)C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c16-15(17,18)14(21,11-20)10-13(7-4-8-19-13)9-12-5-2-1-3-6-12/h1-8,20-21H,9-11H2
InChIKeySZIUEVRVDBXQIF-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.28
Rot. Bonds5

About 2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol

2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol (PubChem CID 91481850) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol.

Molecular Properties

Compound Name2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol
PubChem CID91481850
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol
SMILESOCC(O)(CC1(Cc2ccccc2)C=CC=N1)C(F)(F)F
InChIInChI=1S/C15H16F3NO2/c16-15(17,18)14(21,11-20)10-13(7-4-8-19-13)9-12-5-2-1-3-6-12/h1-8,20-21H,9-11H2
InChIKeySZIUEVRVDBXQIF-UHFFFAOYSA-N
XLogP2.28
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[1-Phenyl-2-[3-(trifluoromethyl)phenyl]propan-2-yl]pyrrol-2-yl]ethanol
CID 57262496
2-[2-[6-[2-[(4-Fluorophenyl)methyl]pyrrol-2-yl]hexyl]pyrrol-2-yl]ethanol
CID 57306570
1-(2,4-Difluorophenyl)-1-(2-ethylpyrrol-2-yl)-2-methylpropan-2-ol
CID 91526392
9-[2-(2-Phenylethyl)pyrrol-2-yl]nonane-1,8-diol
CID 56977286
2-(2-Benzylpyrrol-2-yl)ethanol
CID 56995075
2-(2-Methylpyrrol-2-yl)-3-phenylpropan-1-ol
CID 57112217
3-[3-Benzyl-2-(2,3-dihydroxypropyl)pyrrol-2-yl]propanenitrile
CID 57114717
4-(2-Hydroxyethoxy)-2-(2-phenylpyrrol-2-yl)butan-1-ol
CID 57137280
1-[(2-Benzylpyrrol-2-yl)methyl]cyclohexan-1-ol
CID 57186650

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol?
The IUPAC name of 2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol (CID 91481850) is 2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol.
What is the SMILES notation for 2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol?
The canonical SMILES for 2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol is OCC(O)(CC1(Cc2ccccc2)C=CC=N1)C(F)(F)F.
What is the InChIKey of 2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol?
The InChIKey is SZIUEVRVDBXQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c16-15(17,18)14(21,11-20)10-13(7-4-8-19-13)9-12-5-2-1-3-6-12/h1-8,20-21H,9-11H2.
What are the key properties of 2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol?
2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol has a molecular weight of 299.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylpyrrol-2-yl)methyl]-3,3,3-trifluoropropane-1,2-diol is sourced from PubChem (CID 91481850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).