(S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride

C13H19ClFNO — CID 171241011

IUPAC(S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCc1ccc(F)c([C@@H](N)C2CCOCC2)c1.Cl
InChIInChI=1S/C13H18FNO.ClH/c1-9-2-3-12(14)11(8-9)13(15)10-4-6-16-7-5-10;/h2-3,8,10,13H,4-7,15H2,1H3;1H/t13-;/m0./s1
InChIKeyGSUPOOUXIHDFBC-ZOWNYOTGSA-N
MW259.75 g/mol
LogP2.98
Rot. Bonds2

About (S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride

(S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride (PubChem CID 171241011) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is (S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
PubChem CID171241011
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name(S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCc1ccc(F)c([C@@H](N)C2CCOCC2)c1.Cl
InChIInChI=1S/C13H18FNO.ClH/c1-9-2-3-12(14)11(8-9)13(15)10-4-6-16-7-5-10;/h2-3,8,10,13H,4-7,15H2,1H3;1H/t13-;/m0./s1
InChIKeyGSUPOOUXIHDFBC-ZOWNYOTGSA-N
XLogP2.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247730
cyclobutyl-(2-fluoro-5-methylphenyl)methanamine
CID 64986676
(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
CID 171249581
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
(R)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247844
(2-fluorophenyl)-(oxan-4-yl)methanamine
CID 63934888
(2-fluoro-5-methylphenyl)-(oxolan-3-yl)methanol
CID 63893222
(2-methoxy-4-methylphenyl)-(oxan-4-yl)methanamine
CID 83824354
(R)-oxan-4-yl-(2,3,4-trifluorophenyl)methanamine
CID 171248262
(R)-(3-fluoro-2-methylphenyl)-(oxan-4-yl)methanamine
CID 131552715
(S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine
CID 131582096
1-(2-fluoro-5-methylphenyl)-2-(oxan-4-yl)ethanol
CID 115789568

Frequently Asked Questions

What is the IUPAC name of (S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride?
The IUPAC name of (S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride (CID 171241011) is (S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride.
What is the SMILES notation for (S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride?
The canonical SMILES for (S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride is Cc1ccc(F)c([C@@H](N)C2CCOCC2)c1.Cl.
What is the InChIKey of (S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride?
The InChIKey is GSUPOOUXIHDFBC-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H18FNO.ClH/c1-9-2-3-12(14)11(8-9)13(15)10-4-6-16-7-5-10;/h2-3,8,10,13H,4-7,15H2,1H3;1H/t13-;/m0./s1.
What are the key properties of (S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride?
(S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride has a molecular weight of 259.75 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-fluoro-5-methylphenyl)-(oxan-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 171241011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).