2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol

C15H22FNO — CID 117382077

IUPAC2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccc(CN2CCCC2)c(F)c1
InChIInChI=1S/C15H22FNO/c1-15(2,11-18)13-6-5-12(14(16)9-13)10-17-7-3-4-8-17/h5-6,9,18H,3-4,7-8,10-11H2,1-2H3
InChIKeyIEIIFVIGXOLAPC-UHFFFAOYSA-N
MW251.34 g/mol
LogP2.69
Rot. Bonds4

About 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol

2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol (PubChem CID 117382077) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol
PubChem CID117382077
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC Name2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccc(CN2CCCC2)c(F)c1
InChIInChI=1S/C15H22FNO/c1-15(2,11-18)13-6-5-12(14(16)9-13)10-17-7-3-4-8-17/h5-6,9,18H,3-4,7-8,10-11H2,1-2H3
InChIKeyIEIIFVIGXOLAPC-UHFFFAOYSA-N
XLogP2.69
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol (CID 117382077) is 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol is CC(C)(CO)c1ccc(CN2CCCC2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol?
The InChIKey is IEIIFVIGXOLAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO/c1-15(2,11-18)13-6-5-12(14(16)9-13)10-17-7-3-4-8-17/h5-6,9,18H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol?
2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol has a molecular weight of 251.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 117382077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).