(1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol

C13H15F6NO — CID 171263740

IUPAC(1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol
SMILESCCC[C@H](O)[C@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C13H15F6NO/c1-2-3-10(21)11(20)8-6-7(12(14,15)16)4-5-9(8)13(17,18)19/h4-6,10-11,21H,2-3,20H2,1H3/t10-,11+/m0/s1
InChIKeyCJTNUYYGEVVDOL-WDEREUQCSA-N
MW315.26 g/mol
LogP3.88
Rot. Bonds4

About (1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol

(1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol (PubChem CID 171263740) has the molecular formula C13H15F6NO and a molecular weight of 315.26 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol
PubChem CID171263740
Molecular FormulaC13H15F6NO
Molecular Weight315.26 g/mol
Exact Mass315.11
IUPAC Name(1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol
SMILESCCC[C@H](O)[C@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C13H15F6NO/c1-2-3-10(21)11(20)8-6-7(12(14,15)16)4-5-9(8)13(17,18)19/h4-6,10-11,21H,2-3,20H2,1H3/t10-,11+/m0/s1
InChIKeyCJTNUYYGEVVDOL-WDEREUQCSA-N
XLogP3.88
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171263244
(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171269411
(1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride
CID 171269885
(2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171263737
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]pentan-2-ol
CID 171269084
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171263245
(1S,2R)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171268919
(1S,2R)-1-amino-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269583
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269180
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171271722
3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol
CID 170829214
(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228404

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol (CID 171263740) is (1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol is CCC[C@H](O)[C@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol?
The InChIKey is CJTNUYYGEVVDOL-WDEREUQCSA-N. The full InChI is InChI=1S/C13H15F6NO/c1-2-3-10(21)11(20)8-6-7(12(14,15)16)4-5-9(8)13(17,18)19/h4-6,10-11,21H,2-3,20H2,1H3/t10-,11+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol?
(1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol has a molecular weight of 315.26 g/mol, XLogP of 3.88, 4 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-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol is sourced from PubChem (CID 171263740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).