(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride

C13H18Cl2F3NO2 — CID 171263537

IUPAC(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride
SMILESCCCC[C@H](O)[C@H](N)c1ccc(OC(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C13H17ClF3NO2.ClH/c1-2-3-4-10(19)12(18)8-5-6-11(9(14)7-8)20-13(15,16)17;/h5-7,10,12,19H,2-4,18H2,1H3;1H/t10-,12+;/m0./s1
InChIKeyMTGRQPLNWYRGTQ-XOZOLZJESA-N
MW348.19 g/mol
LogP4.21
Rot. Bonds6

About (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride

(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride (PubChem CID 171263537) has the molecular formula C13H18Cl2F3NO2 and a molecular weight of 348.19 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride
PubChem CID171263537
Molecular FormulaC13H18Cl2F3NO2
Molecular Weight348.19 g/mol
Exact Mass347.07
IUPAC Name(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride
SMILESCCCC[C@H](O)[C@H](N)c1ccc(OC(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C13H17ClF3NO2.ClH/c1-2-3-4-10(19)12(18)8-5-6-11(9(14)7-8)20-13(15,16)17;/h5-7,10,12,19H,2-4,18H2,1H3;1H/t10-,12+;/m0./s1
InChIKeyMTGRQPLNWYRGTQ-XOZOLZJESA-N
XLogP4.21
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171263517
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171208200
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171227782
4-[(1S,2R)-1-amino-2-hydroxyhexyl]-2-chlorophenol;hydrochloride
CID 171267478
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
CID 171263526
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 171263562
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171208195
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171242411
(1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol
CID 171270776
methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171208232
(1S,2R)-1-amino-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269027
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
CID 171227894

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride (CID 171263537) is (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride is CCCC[C@H](O)[C@H](N)c1ccc(OC(F)(F)F)c(Cl)c1.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride?
The InChIKey is MTGRQPLNWYRGTQ-XOZOLZJESA-N. The full InChI is InChI=1S/C13H17ClF3NO2.ClH/c1-2-3-4-10(19)12(18)8-5-6-11(9(14)7-8)20-13(15,16)17;/h5-7,10,12,19H,2-4,18H2,1H3;1H/t10-,12+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride has a molecular weight of 348.19 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride is sourced from PubChem (CID 171263537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).