(S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine

C12H15FN2O3 — CID 171241629

IUPAC(S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine
SMILESN[C@H](c1cc(F)ccc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C12H15FN2O3/c13-9-1-2-11(15(16)17)10(7-9)12(14)8-3-5-18-6-4-8/h1-2,7-8,12H,3-6,14H2/t12-/m0/s1
InChIKeyYNQQYQIVHWPUIM-LBPRGKRZSA-N
MW254.26 g/mol
LogP2.16
Rot. Bonds3

About (S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine

(S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine (PubChem CID 171241629) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is (S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine
PubChem CID171241629
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name(S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine
SMILESN[C@H](c1cc(F)ccc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C12H15FN2O3/c13-9-1-2-11(15(16)17)10(7-9)12(14)8-3-5-18-6-4-8/h1-2,7-8,12H,3-6,14H2/t12-/m0/s1
InChIKeyYNQQYQIVHWPUIM-LBPRGKRZSA-N
XLogP2.16
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171225599
3-[(S)-amino(oxan-4-yl)methyl]-4-nitrophenol;hydrochloride
CID 171241780
(S)-cyclopropyl-(4-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171225655
(R)-cyclobutyl-(4-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171206077
3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride
CID 171206456
(S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171241068
(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
CID 171248349
(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethanamine
CID 66510268
(1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131466473
2-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849
(S)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891777
(R)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891776

Frequently Asked Questions

What is the IUPAC name of (S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine?
The IUPAC name of (S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine (CID 171241629) is (S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine?
The canonical SMILES for (S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine is N[C@H](c1cc(F)ccc1[N+](=O)[O-])C1CCOCC1.
What is the InChIKey of (S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine?
The InChIKey is YNQQYQIVHWPUIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15FN2O3/c13-9-1-2-11(15(16)17)10(7-9)12(14)8-3-5-18-6-4-8/h1-2,7-8,12H,3-6,14H2/t12-/m0/s1.
What are the key properties of (S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine?
(S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine has a molecular weight of 254.26 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(5-fluoro-2-nitrophenyl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 171241629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).