[1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol

C16H24F2N2O — CID 111114718

IUPAC[1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1CCCCNCc1cc(F)ccc1F
InChIInChI=1S/C16H24F2N2O/c17-14-5-6-16(18)13(10-14)11-19-7-1-2-8-20-9-3-4-15(20)12-21/h5-6,10,15,19,21H,1-4,7-9,11-12H2
InChIKeyYNDRFCWAVRTDEJ-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.29
Rot. Bonds8

About [1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol

[1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol (PubChem CID 111114718) has the molecular formula C16H24F2N2O and a molecular weight of 298.38 g/mol. Its IUPAC name is [1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol
PubChem CID111114718
Molecular FormulaC16H24F2N2O
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name[1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1CCCCNCc1cc(F)ccc1F
InChIInChI=1S/C16H24F2N2O/c17-14-5-6-16(18)13(10-14)11-19-7-1-2-8-20-9-3-4-15(20)12-21/h5-6,10,15,19,21H,1-4,7-9,11-12H2
InChIKeyYNDRFCWAVRTDEJ-UHFFFAOYSA-N
XLogP2.29
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol
CID 111114761
[1-[4-[(2-methyl-3-pyridinyl)methylamino]butyl]pyrrolidin-2-yl]methanol
CID 111114758
[1-[4-(1H-indol-4-ylmethylamino)butyl]pyrrolidin-2-yl]methanol
CID 119128688
[1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol
CID 111114765
[1-[4-[(5-phenylfuran-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol
CID 119128697
[(2R)-1-[3-(3-fluorophenyl)propyl]pyrrolidin-2-yl]methanol
CID 110008287
1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 95763323
[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
N-(2-amino-4-fluorophenyl)-3-[2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 61407328
1-(4-fluoro-3-methoxyphenyl)-3-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]urea
CID 97455332
1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111446794
1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol (CID 111114718) is [1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol is OCC1CCCN1CCCCNCc1cc(F)ccc1F.
What is the InChIKey of [1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol?
The InChIKey is YNDRFCWAVRTDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O/c17-14-5-6-16(18)13(10-14)11-19-7-1-2-8-20-9-3-4-15(20)12-21/h5-6,10,15,19,21H,1-4,7-9,11-12H2.
What are the key properties of [1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol?
[1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol has a molecular weight of 298.38 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 111114718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).