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

C15H20FNO — CID 97168671

IUPAC(3R,4S)-N-cyclopropyl-3-[(4-fluorophenyl)methyl]oxan-4-amine
SMILESFc1ccc(C[C@H]2COCC[C@@H]2NC2CC2)cc1
InChIInChI=1S/C15H20FNO/c16-13-3-1-11(2-4-13)9-12-10-18-8-7-15(12)17-14-5-6-14/h1-4,12,14-15,17H,5-10H2/t12-,15-/m0/s1
InChIKeyXZJRAGWWPVZCMA-WFASDCNBSA-N
MW249.33 g/mol
LogP2.53
Rot. Bonds4

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

(3R,4S)-N-cyclopropyl-3-[(4-fluorophenyl)methyl]oxan-4-amine (PubChem CID 97168671) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-3-[(4-fluorophenyl)methyl]oxan-4-amine.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-3-[(4-fluorophenyl)methyl]oxan-4-amine
PubChem CID97168671
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name(3R,4S)-N-cyclopropyl-3-[(4-fluorophenyl)methyl]oxan-4-amine
SMILESFc1ccc(C[C@H]2COCC[C@@H]2NC2CC2)cc1
InChIInChI=1S/C15H20FNO/c16-13-3-1-11(2-4-13)9-12-10-18-8-7-15(12)17-14-5-6-14/h1-4,12,14-15,17H,5-10H2/t12-,15-/m0/s1
InChIKeyXZJRAGWWPVZCMA-WFASDCNBSA-N
XLogP2.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-4-(4-Fluorophenyl)-3-piperidinemethanol
CID 9855829
(+/-)-threo-Ritalinol methyl ether
CID 16719668
(+/-)-threo-3-Fluororitalinol
CID 52947218
(2R)-2-[(1R)-2-methoxy-1-phenylethyl]piperidine;hydrochloride
CID 16719674
N-[2-[4-(4-fluoro-2-methylphenyl)cyclohexyl]ethyl]oxan-4-amine
CID 153338521
US11214540, Example 66
CID 155139308
3-Benzylmorpholine
CID 3283983
[(3S,4R)-4-(4-Fluorophenyl)-3-piperidinyl]methanol hydrochloride (1:1)
CID 71776877
N-[2-[4-(2,4-difluorophenyl)cyclohexyl]ethyl]oxan-4-amine
CID 153338531
N-[2-[4-(4-fluoro-2-methylphenyl)cyclohexyl]ethyl]-4-methyloxan-4-amine
CID 153338580
4-(4-Fluorophenyl)-3-piperidinemethanol
CID 9815687
(trans-4-(4-Fluorophenyl)piperidin-3-yl)methanol
CID 9942517

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-3-[(4-fluorophenyl)methyl]oxan-4-amine?
The IUPAC name of (3R,4S)-N-cyclopropyl-3-[(4-fluorophenyl)methyl]oxan-4-amine (CID 97168671) is (3R,4S)-N-cyclopropyl-3-[(4-fluorophenyl)methyl]oxan-4-amine.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-3-[(4-fluorophenyl)methyl]oxan-4-amine?
The canonical SMILES for (3R,4S)-N-cyclopropyl-3-[(4-fluorophenyl)methyl]oxan-4-amine is Fc1ccc(C[C@H]2COCC[C@@H]2NC2CC2)cc1.
What is the InChIKey of (3R,4S)-N-cyclopropyl-3-[(4-fluorophenyl)methyl]oxan-4-amine?
The InChIKey is XZJRAGWWPVZCMA-WFASDCNBSA-N. The full InChI is InChI=1S/C15H20FNO/c16-13-3-1-11(2-4-13)9-12-10-18-8-7-15(12)17-14-5-6-14/h1-4,12,14-15,17H,5-10H2/t12-,15-/m0/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-3-[(4-fluorophenyl)methyl]oxan-4-amine?
(3R,4S)-N-cyclopropyl-3-[(4-fluorophenyl)methyl]oxan-4-amine has a molecular weight of 249.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-3-[(4-fluorophenyl)methyl]oxan-4-amine is sourced from PubChem (CID 97168671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).