N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine

C13H16F2N2O3 — CID 61040207

IUPACN-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
SMILESO=[N+]([O-])c1cc(CNCCC2CCCO2)c(F)cc1F
InChIInChI=1S/C13H16F2N2O3/c14-11-7-12(15)13(17(18)19)6-9(11)8-16-4-3-10-2-1-5-20-10/h6-7,10,16H,1-5,8H2
InChIKeyCRKFOEDNXNRPGM-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.53
Rot. Bonds6

About N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine

N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine (PubChem CID 61040207) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
PubChem CID61040207
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
SMILESO=[N+]([O-])c1cc(CNCCC2CCCO2)c(F)cc1F
InChIInChI=1S/C13H16F2N2O3/c14-11-7-12(15)13(17(18)19)6-9(11)8-16-4-3-10-2-1-5-20-10/h6-7,10,16H,1-5,8H2
InChIKeyCRKFOEDNXNRPGM-UHFFFAOYSA-N
XLogP2.53
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 78998746
N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163634
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 54893285
4-bromo-5-fluoro-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 66109877
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115967929
N-[(4-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 62134783
4-fluoro-2-[[2-(oxolan-2-yl)ethylamino]methyl]phenol
CID 103948092
N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 60766476
4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990759
3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 77031208
N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115517478
4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid
CID 54920866

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
The IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine (CID 61040207) is N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine.
What is the SMILES notation for N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
The canonical SMILES for N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine is O=[N+]([O-])c1cc(CNCCC2CCCO2)c(F)cc1F.
What is the InChIKey of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
The InChIKey is CRKFOEDNXNRPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c14-11-7-12(15)13(17(18)19)6-9(11)8-16-4-3-10-2-1-5-20-10/h6-7,10,16H,1-5,8H2.
What are the key properties of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine?
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine has a molecular weight of 286.28 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 61040207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).