(3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine

C12H16FNO — CID 95934408

IUPAC(3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine
SMILESN[C@H]1CCOC[C@H]1Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO/c13-11-3-1-2-9(7-11)6-10-8-15-5-4-12(10)14/h1-3,7,10,12H,4-6,8,14H2/t10-,12+/m1/s1
InChIKeyKLBFYQWSIWEERV-PWSUYJOCSA-N
MW209.26 g/mol
LogP1.73
Rot. Bonds2

About (3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine

(3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine (PubChem CID 95934408) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is (3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine
PubChem CID95934408
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name(3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine
SMILESN[C@H]1CCOC[C@H]1Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO/c13-11-3-1-2-9(7-11)6-10-8-15-5-4-12(10)14/h1-3,7,10,12H,4-6,8,14H2/t10-,12+/m1/s1
InChIKeyKLBFYQWSIWEERV-PWSUYJOCSA-N
XLogP1.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine?
The IUPAC name of (3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine (CID 95934408) is (3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine.
What is the SMILES notation for (3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine?
The canonical SMILES for (3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine is N[C@H]1CCOC[C@H]1Cc1cccc(F)c1.
What is the InChIKey of (3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine?
The InChIKey is KLBFYQWSIWEERV-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H16FNO/c13-11-3-1-2-9(7-11)6-10-8-15-5-4-12(10)14/h1-3,7,10,12H,4-6,8,14H2/t10-,12+/m1/s1.
What are the key properties of (3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine?
(3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine has a molecular weight of 209.26 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine is sourced from PubChem (CID 95934408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).