(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine

C13H18FNO2 — CID 62906702

IUPAC(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine
SMILESCOc1ccc(C(N)C2CCOCC2)cc1F
InChIInChI=1S/C13H18FNO2/c1-16-12-3-2-10(8-11(12)14)13(15)9-4-6-17-7-5-9/h2-3,8-9,13H,4-7,15H2,1H3
InChIKeyMHMZKXIDPOBOAX-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.26
Rot. Bonds3

About (3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine

(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine (PubChem CID 62906702) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine
PubChem CID62906702
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine
SMILESCOc1ccc(C(N)C2CCOCC2)cc1F
InChIInChI=1S/C13H18FNO2/c1-16-12-3-2-10(8-11(12)14)13(15)9-4-6-17-7-5-9/h2-3,8-9,13H,4-7,15H2,1H3
InChIKeyMHMZKXIDPOBOAX-UHFFFAOYSA-N
XLogP2.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-(4-methoxy-3-methylphenyl)-(oxan-4-yl)methanamine
CID 171244198
(S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine
CID 131582096
(R)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247844
(S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171243693
(3,4-dimethoxyphenyl)-(oxolan-3-yl)methanamine
CID 61271784
(S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine
CID 131292483
(3-fluoro-4-methoxyphenyl)-(oxan-2-yl)methanamine
CID 62215307
(S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine
CID 94891825
(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 171244638
(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
CID 171249564
(3-chloro-4-methoxyphenyl)-(oxolan-3-yl)methanamine
CID 61270663
1-(3-fluoro-4-methoxyphenyl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 115846607

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine (CID 62906702) is (3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine is COc1ccc(C(N)C2CCOCC2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine?
The InChIKey is MHMZKXIDPOBOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-16-12-3-2-10(8-11(12)14)13(15)9-4-6-17-7-5-9/h2-3,8-9,13H,4-7,15H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine?
(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine has a molecular weight of 239.29 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 62906702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).