[1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol

C16H24ClFN2O — CID 111114761

IUPAC[1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1CCCCNCc1c(F)cccc1Cl
InChIInChI=1S/C16H24ClFN2O/c17-15-6-3-7-16(18)14(15)11-19-8-1-2-9-20-10-4-5-13(20)12-21/h3,6-7,13,19,21H,1-2,4-5,8-12H2
InChIKeyDJEDBOPHKJHFCW-UHFFFAOYSA-N
MW314.83 g/mol
LogP2.81
Rot. Bonds8

About [1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol

[1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol (PubChem CID 111114761) has the molecular formula C16H24ClFN2O and a molecular weight of 314.83 g/mol. Its IUPAC name is [1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol
PubChem CID111114761
Molecular FormulaC16H24ClFN2O
Molecular Weight314.83 g/mol
Exact Mass314.16
IUPAC Name[1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1CCCCNCc1c(F)cccc1Cl
InChIInChI=1S/C16H24ClFN2O/c17-15-6-3-7-16(18)14(15)11-19-8-1-2-9-20-10-4-5-13(20)12-21/h3,6-7,13,19,21H,1-2,4-5,8-12H2
InChIKeyDJEDBOPHKJHFCW-UHFFFAOYSA-N
XLogP2.81
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-4-pyrrolidin-1-ylbutan-1-amine
CID 82364520
[1-[4-[(2,5-difluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol
CID 111114718
[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
2-(2-chloro-6-fluorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61411008
[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
[1-[(2,6-difluorophenyl)methyl]azepan-2-yl]methanol
CID 114933196
N-[(2,6-difluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657757
1-[(4-chlorophenyl)methyl]-3-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 95763323
2-[3-[(2-chloro-6-fluorophenyl)methylamino]propoxy]ethanol
CID 103992408
3-chloro-2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenol
CID 115882280

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol (CID 111114761) is [1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol is OCC1CCCN1CCCCNCc1c(F)cccc1Cl.
What is the InChIKey of [1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol?
The InChIKey is DJEDBOPHKJHFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2O/c17-15-6-3-7-16(18)14(15)11-19-8-1-2-9-20-10-4-5-13(20)12-21/h3,6-7,13,19,21H,1-2,4-5,8-12H2.
What are the key properties of [1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol?
[1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol has a molecular weight of 314.83 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2-chloro-6-fluorophenyl)methylamino]butyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 111114761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).