(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine

C17H25FN2O — CID 29038668

IUPAC(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
SMILESC[C@H](NC[C@H]1CCCO1)c1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C17H25FN2O/c1-13(19-12-15-5-4-10-21-15)14-6-7-17(16(18)11-14)20-8-2-3-9-20/h6-7,11,13,15,19H,2-5,8-10,12H2,1H3/t13-,15+/m0/s1
InChIKeyDCBCOYCZMOAWCN-DZGCQCFKSA-N
MW292.40 g/mol
LogP3.26
Rot. Bonds5

About (1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine

(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine (PubChem CID 29038668) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is (1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
PubChem CID29038668
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine
SMILESC[C@H](NC[C@H]1CCCO1)c1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C17H25FN2O/c1-13(19-12-15-5-4-10-21-15)14-6-7-17(16(18)11-14)20-8-2-3-9-20/h6-7,11,13,15,19H,2-5,8-10,12H2,1H3/t13-,15+/m0/s1
InChIKeyDCBCOYCZMOAWCN-DZGCQCFKSA-N
XLogP3.26
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 164664251
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 29080194
N-[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-[(2R)-oxolan-2-yl]acetamide
CID 94616427
N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-1-amine
CID 29080205
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclopropanamine
CID 29038637
N-[(1S)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]-3-methylbutan-1-amine
CID 28963934
N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62974667
N-[(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]pentan-1-amine
CID 29064023
1-[4-(4,4-dimethylazepan-1-yl)-3-fluorophenyl]-N-ethylethanamine
CID 65281352
N-[(1S)-1-[4-(azepan-1-yl)-3-fluorophenyl]ethyl]propan-2-amine
CID 29037241
N-[(1R)-1-(3-fluoro-4-piperidin-1-ylphenyl)ethyl]cyclohexanamine
CID 29038742
N-[(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)ethyl]cyclohexanamine
CID 29038653

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine?
The IUPAC name of (1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine (CID 29038668) is (1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine is C[C@H](NC[C@H]1CCCO1)c1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of (1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine?
The InChIKey is DCBCOYCZMOAWCN-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-13(19-12-15-5-4-10-21-15)14-6-7-17(16(18)11-14)20-8-2-3-9-20/h6-7,11,13,15,19H,2-5,8-10,12H2,1H3/t13-,15+/m0/s1.
What are the key properties of (1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine?
(1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine has a molecular weight of 292.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]ethanamine is sourced from PubChem (CID 29038668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).