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

C13H16ClF4NO — CID 171249564

IUPAC(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@@H](c1ccc(C(F)(F)F)c(F)c1)C1CCOCC1
InChIInChI=1S/C13H15F4NO.ClH/c14-11-7-9(1-2-10(11)13(15,16)17)12(18)8-3-5-19-6-4-8;/h1-2,7-8,12H,3-6,18H2;1H/t12-;/m1./s1
InChIKeyBLHKYEFSUVAEDB-UTONKHPSSA-N
MW313.72 g/mol
LogP3.69
Rot. Bonds2

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

(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride (PubChem CID 171249564) has the molecular formula C13H16ClF4NO and a molecular weight of 313.72 g/mol. Its IUPAC name is (R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
PubChem CID171249564
Molecular FormulaC13H16ClF4NO
Molecular Weight313.72 g/mol
Exact Mass313.09
IUPAC Name(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@@H](c1ccc(C(F)(F)F)c(F)c1)C1CCOCC1
InChIInChI=1S/C13H15F4NO.ClH/c14-11-7-9(1-2-10(11)13(15,16)17)12(18)8-3-5-19-6-4-8;/h1-2,7-8,12H,3-6,18H2;1H/t12-;/m1./s1
InChIKeyBLHKYEFSUVAEDB-UTONKHPSSA-N
XLogP3.69
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 53.69
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)-(4-chloro-3-fluorophenyl)-(oxan-4-yl)methanamine
CID 131292483
(S)-(3-fluoro-4-methylphenyl)-(oxan-4-yl)methanamine
CID 131582096
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]ethanamine
CID 107289016
(R)-(3-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine
CID 131491152
(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine
CID 62906702
(1R)-2-cyclopropyl-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171209483
(S)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891777
(R)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891776
1-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]piperazine
CID 171292729
(S)-cyclopentyl-[4-fluoro-3-(trifluoromethyl)phenyl]methanamine
CID 171222169
[3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
CID 118086233

Frequently Asked Questions

What is the IUPAC name of (R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride?
The IUPAC name of (R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride (CID 171249564) is (R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride.
What is the SMILES notation for (R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride?
The canonical SMILES for (R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride is Cl.N[C@@H](c1ccc(C(F)(F)F)c(F)c1)C1CCOCC1.
What is the InChIKey of (R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride?
The InChIKey is BLHKYEFSUVAEDB-UTONKHPSSA-N. The full InChI is InChI=1S/C13H15F4NO.ClH/c14-11-7-9(1-2-10(11)13(15,16)17)12(18)8-3-5-19-6-4-8;/h1-2,7-8,12H,3-6,18H2;1H/t12-;/m1./s1.
What are the key properties of (R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride?
(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride has a molecular weight of 313.72 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 171249564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).