(S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine

C13H18FNO — CID 131582096

IUPAC(S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine
SMILESCc1ccc([C@@H](N)C2CCOCC2)cc1F
InChIInChI=1S/C13H18FNO/c1-9-2-3-11(8-12(9)14)13(15)10-4-6-16-7-5-10/h2-3,8,10,13H,4-7,15H2,1H3/t13-/m0/s1
InChIKeyYFOFOTITYFZCAJ-ZDUSSCGKSA-N
MW223.29 g/mol
LogP2.56
Rot. Bonds2

About (S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine

(S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine (PubChem CID 131582096) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is (S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine
PubChem CID131582096
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name(S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine
SMILESCc1ccc([C@@H](N)C2CCOCC2)cc1F
InChIInChI=1S/C13H18FNO/c1-9-2-3-11(8-12(9)14)13(15)10-4-6-16-7-5-10/h2-3,8,10,13H,4-7,15H2,1H3/t13-/m0/s1
InChIKeyYFOFOTITYFZCAJ-ZDUSSCGKSA-N
XLogP2.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247844
(S)-(3,4-dimethylphenyl)-(oxan-4-yl)methanamine
CID 94891825
(S)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine
CID 131292483
(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine
CID 62906702
1-(3-fluoro-4-methylphenyl)-2-(oxan-4-yl)ethanamine
CID 62601835
(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
CID 171249564
(R)-(3-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine
CID 131491152
(3-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanamine
CID 79915576
(R)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891776
(S)-(4-methylphenyl)-(oxan-4-yl)methanamine
CID 94891785
(S)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891777
(S)-(4-methoxy-3-methylphenyl)-(oxan-4-yl)methanamine
CID 171244198

Frequently Asked Questions

What is the IUPAC name of (S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine?
The IUPAC name of (S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine (CID 131582096) is (S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine?
The canonical SMILES for (S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine is Cc1ccc([C@@H](N)C2CCOCC2)cc1F.
What is the InChIKey of (S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine?
The InChIKey is YFOFOTITYFZCAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18FNO/c1-9-2-3-11(8-12(9)14)13(15)10-4-6-16-7-5-10/h2-3,8,10,13H,4-7,15H2,1H3/t13-/m0/s1.
What are the key properties of (S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine?
(S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine has a molecular weight of 223.29 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 131582096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).