[1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol

C18H26ClFN2O — CID 91767002

IUPAC[1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
SMILESOCC1(CN2CCCC2)CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C18H26ClFN2O/c19-16-4-3-15(17(20)11-16)12-21-9-5-18(14-23,6-10-21)13-22-7-1-2-8-22/h3-4,11,23H,1-2,5-10,12-14H2
InChIKeyYSHLTHMAHGHGNH-UHFFFAOYSA-N
MW340.87 g/mol
LogP3.15
Rot. Bonds5

About [1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol

[1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol (PubChem CID 91767002) has the molecular formula C18H26ClFN2O and a molecular weight of 340.87 g/mol. Its IUPAC name is [1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
PubChem CID91767002
Molecular FormulaC18H26ClFN2O
Molecular Weight340.87 g/mol
Exact Mass340.17
IUPAC Name[1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
SMILESOCC1(CN2CCCC2)CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C18H26ClFN2O/c19-16-4-3-15(17(20)11-16)12-21-9-5-18(14-23,6-10-21)13-22-7-1-2-8-22/h3-4,11,23H,1-2,5-10,12-14H2
InChIKeyYSHLTHMAHGHGNH-UHFFFAOYSA-N
XLogP3.15
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.87
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
The IUPAC name of [1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol (CID 91767002) is [1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol is OCC1(CN2CCCC2)CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of [1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
The InChIKey is YSHLTHMAHGHGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClFN2O/c19-16-4-3-15(17(20)11-16)12-21-9-5-18(14-23,6-10-21)13-22-7-1-2-8-22/h3-4,11,23H,1-2,5-10,12-14H2.
What are the key properties of [1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol?
[1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol has a molecular weight of 340.87 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chloro-2-fluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 91767002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).