2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile

C18H23FN2O — CID 129480463

IUPAC2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2CCC[C@@H]2[C@H]2CCCC[C@H]2O)ccc1F
InChIInChI=1S/C18H23FN2O/c19-16-8-7-13(10-14(16)11-20)12-21-9-3-5-17(21)15-4-1-2-6-18(15)22/h7-8,10,15,17-18,22H,1-6,9,12H2/t15-,17-,18-/m1/s1
InChIKeyNHPQDODYGXHJOU-KBAYOESNSA-N
MW302.39 g/mol
LogP3.21
Rot. Bonds3

About 2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile

2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 129480463) has the molecular formula C18H23FN2O and a molecular weight of 302.39 g/mol. Its IUPAC name is 2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID129480463
Molecular FormulaC18H23FN2O
Molecular Weight302.39 g/mol
Exact Mass302.18
IUPAC Name2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2CCC[C@@H]2[C@H]2CCCC[C@H]2O)ccc1F
InChIInChI=1S/C18H23FN2O/c19-16-8-7-13(10-14(16)11-20)12-21-9-3-5-17(21)15-4-1-2-6-18(15)22/h7-8,10,15,17-18,22H,1-6,9,12H2/t15-,17-,18-/m1/s1
InChIKeyNHPQDODYGXHJOU-KBAYOESNSA-N
XLogP3.21
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129480461
2-fluoro-5-[[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 129480462
5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzonitrile
CID 103758407
2-[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol
CID 114339702
2-fluoro-4-[[(3S)-3-[(1S,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129346639
2-[1-[(2,5-difluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-ol
CID 114339484
2-fluoro-5-[(2-pyridin-4-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 122138422
2-fluoro-5-[[2-(4-hydroxy-4-methyloxan-3-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 167902401
2-[1-[(3-fluorophenyl)methyl]piperidin-2-yl]cyclopentan-1-ol
CID 114340133
2-[1-[(3,5-difluorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 105412100
2-fluoro-5-[[2-[(propan-2-ylamino)methyl]piperidin-1-yl]methyl]benzonitrile
CID 107887854
2-fluoro-5-[[(3S)-3-[(1S,2R)-2-methoxycyclopentyl]morpholin-4-yl]methyl]benzonitrile
CID 129483755

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile (CID 129480463) is 2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1cc(CN2CCC[C@@H]2[C@H]2CCCC[C@H]2O)ccc1F.
What is the InChIKey of 2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is NHPQDODYGXHJOU-KBAYOESNSA-N. The full InChI is InChI=1S/C18H23FN2O/c19-16-8-7-13(10-14(16)11-20)12-21-9-3-5-17(21)15-4-1-2-6-18(15)22/h7-8,10,15,17-18,22H,1-6,9,12H2/t15-,17-,18-/m1/s1.
What are the key properties of 2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile?
2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 302.39 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129480463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).