4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile

C15H13FN2O2 — CID 91664460

IUPAC4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile
SMILESCOc1cc(-c2cncc(F)c2[C@H](C)O)ccc1C#N
InChIInChI=1S/C15H13FN2O2/c1-9(19)15-12(7-18-8-13(15)16)10-3-4-11(6-17)14(5-10)20-2/h3-5,7-9,19H,1-2H3/t9-/m0/s1
InChIKeyVBBPYQAAGDZICK-VIFPVBQESA-N
MW272.28 g/mol
LogP2.82
Rot. Bonds3

About 4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile

4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile (PubChem CID 91664460) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile
PubChem CID91664460
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile
SMILESCOc1cc(-c2cncc(F)c2[C@H](C)O)ccc1C#N
InChIInChI=1S/C15H13FN2O2/c1-9(19)15-12(7-18-8-13(15)16)10-3-4-11(6-17)14(5-10)20-2/h3-5,7-9,19H,1-2H3/t9-/m0/s1
InChIKeyVBBPYQAAGDZICK-VIFPVBQESA-N
XLogP2.82
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile
CID 124565468
4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile
CID 124565473
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087
4-(2-fluorophenyl)-2-propan-2-yloxybenzonitrile
CID 175684093
4-[4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile
CID 53236850
2-methoxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 67980772
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
4-(2,5-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
CID 24860269
4-hydroxy-5-(1-hydroxyethyl)-2-methoxybenzonitrile
CID 117283459
4-(3,4-dichloroanilino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile
CID 24860271
2-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 78941465
4-fluoro-3-(4-hydroxy-3-methoxyphenyl)benzonitrile
CID 53220839

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile (CID 91664460) is 4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile is COc1cc(-c2cncc(F)c2[C@H](C)O)ccc1C#N.
What is the InChIKey of 4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile?
The InChIKey is VBBPYQAAGDZICK-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13FN2O2/c1-9(19)15-12(7-18-8-13(15)16)10-3-4-11(6-17)14(5-10)20-2/h3-5,7-9,19H,1-2H3/t9-/m0/s1.
What are the key properties of 4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile?
4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile has a molecular weight of 272.28 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile is sourced from PubChem (CID 91664460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).