3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline

C13H17FN2O2 — CID 123224004

IUPAC3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline
SMILESFc1cc(NCC2CO2)ccc1N1CCOCC1
InChIInChI=1S/C13H17FN2O2/c14-12-7-10(15-8-11-9-18-11)1-2-13(12)16-3-5-17-6-4-16/h1-2,7,11,15H,3-6,8-9H2
InChIKeyWSSLICDKCXLDOS-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.47
Rot. Bonds4

About 3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline

3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline (PubChem CID 123224004) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline
PubChem CID123224004
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline
SMILESFc1cc(NCC2CO2)ccc1N1CCOCC1
InChIInChI=1S/C13H17FN2O2/c14-12-7-10(15-8-11-9-18-11)1-2-13(12)16-3-5-17-6-4-16/h1-2,7,11,15H,3-6,8-9H2
InChIKeyWSSLICDKCXLDOS-UHFFFAOYSA-N
XLogP1.47
TPSA37.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline
CID 11709354
N-ethyl-3-fluoro-4-morpholin-4-ylaniline
CID 123788462
N-(2,2-dimethoxyethyl)-3-fluoro-4-morpholin-4-ylaniline
CID 66700439
3-fluoro-N-[[3-[(2-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
CID 67307396
3-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-4-morpholin-4-ylaniline;1-methylpiperidine-4-carbaldehyde
CID 160755864
N-[[3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylaniline
CID 69039024
3-fluoro-4-morpholin-4-yl-N-[[3-(thiophen-2-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]aniline
CID 69039009
1-[[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]cyclohexan-1-ol
CID 69035571
(4-tert-butylcyclohexyl)-[6-[(3-fluoro-4-morpholin-4-ylanilino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 69038632
3-fluoro-N-[[3-[(4-fluorophenyl)methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-morpholin-4-ylaniline
CID 69088627
ethane;N-(3-fluoro-4-morpholin-4-ylphenyl)acetamide
CID 145422161
3-fluoro-4-morpholin-4-yl-N-[[8-(quinolin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]aniline
CID 70334545

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline?
The IUPAC name of 3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline (CID 123224004) is 3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline is Fc1cc(NCC2CO2)ccc1N1CCOCC1.
What is the InChIKey of 3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline?
The InChIKey is WSSLICDKCXLDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-12-7-10(15-8-11-9-18-11)1-2-13(12)16-3-5-17-6-4-16/h1-2,7,11,15H,3-6,8-9H2.
What are the key properties of 3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline?
3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline has a molecular weight of 252.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-morpholin-4-yl-N-(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 123224004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).