(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride

C13H15Cl2F4NO — CID 171242729

IUPAC(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1cc(C(F)(F)F)cc(Cl)c1F)C1CCOCC1
InChIInChI=1S/C13H14ClF4NO.ClH/c14-10-6-8(13(16,17)18)5-9(11(10)15)12(19)7-1-3-20-4-2-7;/h5-7,12H,1-4,19H2;1H/t12-;/m0./s1
InChIKeyKQHBEEGQOATQHZ-YDALLXLXSA-N
MW348.17 g/mol
LogP4.35
Rot. Bonds2

About (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride

(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride (PubChem CID 171242729) has the molecular formula C13H15Cl2F4NO and a molecular weight of 348.17 g/mol. Its IUPAC name is (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
PubChem CID171242729
Molecular FormulaC13H15Cl2F4NO
Molecular Weight348.17 g/mol
Exact Mass347.05
IUPAC Name(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1cc(C(F)(F)F)cc(Cl)c1F)C1CCOCC1
InChIInChI=1S/C13H14ClF4NO.ClH/c14-10-6-8(13(16,17)18)5-9(11(10)15)12(19)7-1-3-20-4-2-7;/h5-7,12H,1-4,19H2;1H/t12-;/m0./s1
InChIKeyKQHBEEGQOATQHZ-YDALLXLXSA-N
XLogP4.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-(3-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171249497
(R)-[2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
CID 171249581
(R)-(3-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131479406
[3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
CID 118086233
(S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171241068
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171228766
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512258
(R)-(2,4-dichlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171250540
(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171209181
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
(S)-[2-methoxy-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
CID 171245200
(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313797

Frequently Asked Questions

What is the IUPAC name of (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride?
The IUPAC name of (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride (CID 171242729) is (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride.
What is the SMILES notation for (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride?
The canonical SMILES for (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride is Cl.N[C@H](c1cc(C(F)(F)F)cc(Cl)c1F)C1CCOCC1.
What is the InChIKey of (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride?
The InChIKey is KQHBEEGQOATQHZ-YDALLXLXSA-N. The full InChI is InChI=1S/C13H14ClF4NO.ClH/c14-10-6-8(13(16,17)18)5-9(11(10)15)12(19)7-1-3-20-4-2-7;/h5-7,12H,1-4,19H2;1H/t12-;/m0./s1.
What are the key properties of (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride?
(S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride has a molecular weight of 348.17 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 171242729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).