(1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol

C13H15F6NO — CID 171264197

IUPAC(1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol
SMILESCC(C)[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H15F6NO/c1-6(2)11(21)10(20)8-4-3-7(12(14,15)16)5-9(8)13(17,18)19/h3-6,10-11,21H,20H2,1-2H3/t10-,11+/m1/s1
InChIKeyVLLGIYPAOFJVMM-MNOVXSKESA-N
MW315.26 g/mol
LogP3.74
Rot. Bonds3

About (1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol

(1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol (PubChem CID 171264197) has the molecular formula C13H15F6NO and a molecular weight of 315.26 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol
PubChem CID171264197
Molecular FormulaC13H15F6NO
Molecular Weight315.26 g/mol
Exact Mass315.11
IUPAC Name(1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol
SMILESCC(C)[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C13H15F6NO/c1-6(2)11(21)10(20)8-4-3-7(12(14,15)16)5-9(8)13(17,18)19/h3-6,10-11,21H,20H2,1-2H3/t10-,11+/m1/s1
InChIKeyVLLGIYPAOFJVMM-MNOVXSKESA-N
XLogP3.74
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263236
(1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171160035
(1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride
CID 171269885
(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
1-propan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 20613821
(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171269411
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 66512665
(1S,2R)-1-amino-1-[4-fluoro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 131385611
(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-2-fluoroethanamine;hydrochloride
CID 171210217
(1R,2S)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263985
(1S,2R)-1-amino-1-[2-chloro-3-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171269660

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol (CID 171264197) is (1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol is CC(C)[C@H](O)[C@H](N)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol?
The InChIKey is VLLGIYPAOFJVMM-MNOVXSKESA-N. The full InChI is InChI=1S/C13H15F6NO/c1-6(2)11(21)10(20)8-4-3-7(12(14,15)16)5-9(8)13(17,18)19/h3-6,10-11,21H,20H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol?
(1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol has a molecular weight of 315.26 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol is sourced from PubChem (CID 171264197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).