3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol

C19H18FNO — CID 134953679

IUPAC3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol
SMILESCc1ccc([C@@](C)(c2ccccc2)c2ccc(O)cc2F)[nH]1
InChIInChI=1S/C19H18FNO/c1-13-8-11-18(21-13)19(2,14-6-4-3-5-7-14)16-10-9-15(22)12-17(16)20/h3-12,21-22H,1-2H3/t19-/m0/s1
InChIKeyNBKSMGIIJANXNG-IBGZPJMESA-N
MW295.36 g/mol
LogP4.52
Rot. Bonds3

About 3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol

3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol (PubChem CID 134953679) has the molecular formula C19H18FNO and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol
PubChem CID134953679
Molecular FormulaC19H18FNO
Molecular Weight295.36 g/mol
Exact Mass295.14
IUPAC Name3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol
SMILESCc1ccc([C@@](C)(c2ccccc2)c2ccc(O)cc2F)[nH]1
InChIInChI=1S/C19H18FNO/c1-13-8-11-18(21-13)19(2,14-6-4-3-5-7-14)16-10-9-15(22)12-17(16)20/h3-12,21-22H,1-2H3/t19-/m0/s1
InChIKeyNBKSMGIIJANXNG-IBGZPJMESA-N
XLogP4.52
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol?
The IUPAC name of 3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol (CID 134953679) is 3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol.
What is the SMILES notation for 3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol?
The canonical SMILES for 3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol is Cc1ccc([C@@](C)(c2ccccc2)c2ccc(O)cc2F)[nH]1.
What is the InChIKey of 3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol?
The InChIKey is NBKSMGIIJANXNG-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18FNO/c1-13-8-11-18(21-13)19(2,14-6-4-3-5-7-14)16-10-9-15(22)12-17(16)20/h3-12,21-22H,1-2H3/t19-/m0/s1.
What are the key properties of 3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol?
3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol has a molecular weight of 295.36 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1S)-1-(5-methyl-1H-pyrrol-2-yl)-1-phenylethyl]phenol is sourced from PubChem (CID 134953679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).