oxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride

C13H17ClF3NO — CID 112756555

IUPACoxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride
SMILESCl.NC(c1cccc(C(F)(F)F)c1)C1CCOCC1
InChIInChI=1S/C13H16F3NO.ClH/c14-13(15,16)11-3-1-2-10(8-11)12(17)9-4-6-18-7-5-9;/h1-3,8-9,12H,4-7,17H2;1H
InChIKeyJIYMHGNMGYSSQN-UHFFFAOYSA-N
MW295.73 g/mol
LogP3.55
Rot. Bonds2

About oxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride

oxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride (PubChem CID 112756555) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is oxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Nameoxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride
PubChem CID112756555
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Nameoxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride
SMILESCl.NC(c1cccc(C(F)(F)F)c1)C1CCOCC1
InChIInChI=1S/C13H16F3NO.ClH/c14-13(15,16)11-3-1-2-10(8-11)12(17)9-4-6-18-7-5-9;/h1-3,8-9,12H,4-7,17H2;1H
InChIKeyJIYMHGNMGYSSQN-UHFFFAOYSA-N
XLogP3.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Amino-3-(3-(trifluoromethyl)phenyl)propan-1-ol
CID 2766214
1-(Oxan-4-yl)-1-phenylmethanamine
CID 54593643
{4-[3-(Trifluoromethyl)phenyl]oxan-4-yl}methanamine
CID 43119072
2-Methoxy-1-(3-(trifluoromethyl)phenyl)ethan-1-amine
CID 16783958
1-(Oxolan-3-yl)-1-phenylmethanamine
CID 61272798
2-Amino-2-(3-(trifluoromethyl)phenyl)ethan-1-ol hydrochloride
CID 69186562
(2S)-2-amino-2-[3-(trifluoromethyl)phenyl]ethan-1-ol hydrochloride
CID 74889970
1-Phenyl-2-(trifluoromethoxy)ethan-1-amine hydrochloride
CID 117588007
b-Amino-3-(trifluoromethyl)benzeneethanol
CID 54775902
2-(Oxan-4-yl)-1-phenylethan-1-amine
CID 62601067
(4-Fluorophenyl)(oxan-4-yl)methanamine
CID 62904946
Oxolan-3-yl(phenyl)methanamine hydrochloride
CID 71757937

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride?
The IUPAC name of oxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride (CID 112756555) is oxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride.
What is the SMILES notation for oxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride?
The canonical SMILES for oxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride is Cl.NC(c1cccc(C(F)(F)F)c1)C1CCOCC1.
What is the InChIKey of oxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride?
The InChIKey is JIYMHGNMGYSSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO.ClH/c14-13(15,16)11-3-1-2-10(8-11)12(17)9-4-6-18-7-5-9;/h1-3,8-9,12H,4-7,17H2;1H.
What are the key properties of oxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride?
oxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride has a molecular weight of 295.73 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[3-(trifluoromethyl)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 112756555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).