(S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride

C14H19ClF3NO2 — CID 171245200

IUPAC(S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H](N)C1CCOCC1.Cl
InChIInChI=1S/C14H18F3NO2.ClH/c1-19-12-8-10(14(15,16)17)2-3-11(12)13(18)9-4-6-20-7-5-9;/h2-3,8-9,13H,4-7,18H2,1H3;1H/t13-;/m0./s1
InChIKeyIKKXXQVGADSPCT-ZOWNYOTGSA-N
MW325.76 g/mol
LogP3.56
Rot. Bonds3

About (S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride

(S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride (PubChem CID 171245200) has the molecular formula C14H19ClF3NO2 and a molecular weight of 325.76 g/mol. Its IUPAC name is (S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
PubChem CID171245200
Molecular FormulaC14H19ClF3NO2
Molecular Weight325.76 g/mol
Exact Mass325.11
IUPAC Name(S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
SMILESCOc1cc(C(F)(F)F)ccc1[C@@H](N)C1CCOCC1.Cl
InChIInChI=1S/C14H18F3NO2.ClH/c1-19-12-8-10(14(15,16)17)2-3-11(12)13(18)9-4-6-20-7-5-9;/h2-3,8-9,13H,4-7,18H2,1H3;1H/t13-;/m0./s1
InChIKeyIKKXXQVGADSPCT-ZOWNYOTGSA-N
XLogP3.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-[2-methoxy-4-(trifluoromethyl)phenyl]-piperidin-4-ylmethanamine;hydrochloride
CID 171314755
(R)-(2,4-dimethoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171246686
(2,4-dimethoxyphenyl)-(oxan-4-yl)methanamine
CID 62905650
(2-methoxy-4-methylphenyl)-(oxan-4-yl)methanamine
CID 83824354
(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
CID 171249581
(S)-(2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 131274584
(R)-[4-methoxy-2-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
CID 171249121
1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 167530944
(R)-oxan-4-yl-(2,3,4-trimethoxyphenyl)methanamine
CID 171246211
(S)-cyclopropyl-(4-fluoro-2-methoxyphenyl)methanamine;hydrochloride
CID 171224902
(1R,2S)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol
CID 171271961
(S)-(2,5-dimethoxyphenyl)-(oxan-4-yl)methanamine
CID 94891789

Frequently Asked Questions

What is the IUPAC name of (S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride?
The IUPAC name of (S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride (CID 171245200) is (S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride.
What is the SMILES notation for (S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride?
The canonical SMILES for (S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride is COc1cc(C(F)(F)F)ccc1[C@@H](N)C1CCOCC1.Cl.
What is the InChIKey of (S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride?
The InChIKey is IKKXXQVGADSPCT-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H18F3NO2.ClH/c1-19-12-8-10(14(15,16)17)2-3-11(12)13(18)9-4-6-20-7-5-9;/h2-3,8-9,13H,4-7,18H2,1H3;1H/t13-;/m0./s1.
What are the key properties of (S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride?
(S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride has a molecular weight of 325.76 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 171245200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).