2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile

C15H18FNO — CID 57010235

IUPAC2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile
SMILESCC(C)C1c2ccc(F)cc2CC[C@]1(O)CC#N
InChIInChI=1S/C15H18FNO/c1-10(2)14-13-4-3-12(16)9-11(13)5-6-15(14,18)7-8-17/h3-4,9-10,14,18H,5-7H2,1-2H3/t14?,15-/m0/s1
InChIKeyCXOJIVCBUNTBHN-LOACHALJSA-N
MW247.31 g/mol
LogP3.16
Rot. Bonds2

About 2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile

2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile (PubChem CID 57010235) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is 2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile
PubChem CID57010235
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile
SMILESCC(C)C1c2ccc(F)cc2CC[C@]1(O)CC#N
InChIInChI=1S/C15H18FNO/c1-10(2)14-13-4-3-12(16)9-11(13)5-6-15(14,18)7-8-17/h3-4,9-10,14,18H,5-7H2,1-2H3/t14?,15-/m0/s1
InChIKeyCXOJIVCBUNTBHN-LOACHALJSA-N
XLogP3.16
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile (CID 57010235) is 2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile is CC(C)C1c2ccc(F)cc2CC[C@]1(O)CC#N.
What is the InChIKey of 2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile?
The InChIKey is CXOJIVCBUNTBHN-LOACHALJSA-N. The full InChI is InChI=1S/C15H18FNO/c1-10(2)14-13-4-3-12(16)9-11(13)5-6-15(14,18)7-8-17/h3-4,9-10,14,18H,5-7H2,1-2H3/t14?,15-/m0/s1.
What are the key properties of 2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile?
2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile has a molecular weight of 247.31 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6-fluoro-2-hydroxy-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl]acetonitrile is sourced from PubChem (CID 57010235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).