(1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride

C15H20ClF6NO — CID 171269885

IUPAC(1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cl
InChIInChI=1S/C15H19F6NO.ClH/c1-8(2)3-6-12(23)13(22)10-5-4-9(14(16,17)18)7-11(10)15(19,20)21;/h4-5,7-8,12-13,23H,3,6,22H2,1-2H3;1H/t12-,13+;/m1./s1
InChIKeyUSSYFMNRSSUGMD-KZCZEQIWSA-N
MW379.77 g/mol
LogP4.94
Rot. Bonds5

About (1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride

(1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride (PubChem CID 171269885) has the molecular formula C15H20ClF6NO and a molecular weight of 379.77 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride
PubChem CID171269885
Molecular FormulaC15H20ClF6NO
Molecular Weight379.77 g/mol
Exact Mass379.11
IUPAC Name(1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cl
InChIInChI=1S/C15H19F6NO.ClH/c1-8(2)3-6-12(23)13(22)10-5-4-9(14(16,17)18)7-11(10)15(19,20)21;/h4-5,7-8,12-13,23H,3,6,22H2,1-2H3;1H/t12-,13+;/m1./s1
InChIKeyUSSYFMNRSSUGMD-KZCZEQIWSA-N
XLogP4.94
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263247
(1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171264197
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-2,2-difluoroethanamine;hydrochloride
CID 171249850
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171210265
(1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171263740
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171263244
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]propane-1,3-diamine;hydrochloride
CID 171229824
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171210217
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269180
(1S,2R)-1-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
CID 171161446
(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263137
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171261836

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride (CID 171269885) is (1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride is CC(C)CC[C@@H](O)[C@@H](N)c1ccc(C(F)(F)F)cc1C(F)(F)F.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride?
The InChIKey is USSYFMNRSSUGMD-KZCZEQIWSA-N. The full InChI is InChI=1S/C15H19F6NO.ClH/c1-8(2)3-6-12(23)13(22)10-5-4-9(14(16,17)18)7-11(10)15(19,20)21;/h4-5,7-8,12-13,23H,3,6,22H2,1-2H3;1H/t12-,13+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride has a molecular weight of 379.77 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171269885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).