(3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine

C15H22FNO — CID 97175070

IUPAC(3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine
SMILESCC(C)N[C@H]1CCOC[C@H]1Cc1cccc(F)c1
InChIInChI=1S/C15H22FNO/c1-11(2)17-15-6-7-18-10-13(15)8-12-4-3-5-14(16)9-12/h3-5,9,11,13,15,17H,6-8,10H2,1-2H3/t13-,15+/m1/s1
InChIKeyUIXIYPCKNAEQBT-HIFRSBDPSA-N
MW251.34 g/mol
LogP2.77
Rot. Bonds4

About (3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine

(3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine (PubChem CID 97175070) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is (3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine
PubChem CID97175070
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC Name(3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine
SMILESCC(C)N[C@H]1CCOC[C@H]1Cc1cccc(F)c1
InChIInChI=1S/C15H22FNO/c1-11(2)17-15-6-7-18-10-13(15)8-12-4-3-5-14(16)9-12/h3-5,9,11,13,15,17H,6-8,10H2,1-2H3/t13-,15+/m1/s1
InChIKeyUIXIYPCKNAEQBT-HIFRSBDPSA-N
XLogP2.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-fluorophenyl)methyl]oxan-4-ol
CID 71649867
3-[(4-chlorophenyl)methyl]-N-propan-2-yloxan-4-amine
CID 71633070
(3R,4R)-3-[(3-fluorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 97166777
3-[(3-fluorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 71646880
(3R,4S)-3-[(3-fluorophenyl)methyl]oxane-4-sulfonamide
CID 97169046
(3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine
CID 97167889
N-cyclopropyl-3-[(3-fluorophenyl)methyl]oxane-4-sulfonamide
CID 71648912
(3R,4R)-3-[(4-fluorophenyl)methyl]-N-methyloxan-4-amine
CID 97167881
N-[[2-[(3-fluorophenyl)methyl]cyclopentyl]methyl]-2-methylpropan-1-amine
CID 81028348
N-[(3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769024
N-[1-(3-fluorophenyl)propyl]oxolan-3-amine
CID 114871720
2-(3-fluorophenyl)-N-[(3R,4R)-4-methoxyoxan-3-yl]acetamide
CID 91787465

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine?
The IUPAC name of (3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine (CID 97175070) is (3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine.
What is the SMILES notation for (3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine?
The canonical SMILES for (3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine is CC(C)N[C@H]1CCOC[C@H]1Cc1cccc(F)c1.
What is the InChIKey of (3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine?
The InChIKey is UIXIYPCKNAEQBT-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H22FNO/c1-11(2)17-15-6-7-18-10-13(15)8-12-4-3-5-14(16)9-12/h3-5,9,11,13,15,17H,6-8,10H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of (3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine?
(3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine has a molecular weight of 251.34 g/mol, XLogP of 2.77, 4 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]-N-propan-2-yloxan-4-amine is sourced from PubChem (CID 97175070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).