(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol

C14H17F6NO — CID 171269411

IUPAC(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C14H17F6NO/c1-3-7(2)12(22)11(21)9-6-8(13(15,16)17)4-5-10(9)14(18,19)20/h4-7,11-12,22H,3,21H2,1-2H3/t7?,11-,12+/m0/s1
InChIKeyKZJGUJOYKUOSEW-FRJORHAFSA-N
MW329.28 g/mol
LogP4.13
Rot. Bonds4

About (1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol

(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol (PubChem CID 171269411) has the molecular formula C14H17F6NO and a molecular weight of 329.28 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol
PubChem CID171269411
Molecular FormulaC14H17F6NO
Molecular Weight329.28 g/mol
Exact Mass329.12
IUPAC Name(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C14H17F6NO/c1-3-7(2)12(22)11(21)9-6-8(13(15,16)17)4-5-10(9)14(18,19)20/h4-7,11-12,22H,3,21H2,1-2H3/t7?,11-,12+/m0/s1
InChIKeyKZJGUJOYKUOSEW-FRJORHAFSA-N
XLogP4.13
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]pentan-2-ol
CID 171263740
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171266308
(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine
CID 171210265
(2R,3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171263737
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171265717
(1R,2S)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171264197
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171269178
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171208837
3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol
CID 170829214
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
(1S,2R)-1-amino-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171271721

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol (CID 171269411) is (1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol is CCC(C)[C@@H](O)[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol?
The InChIKey is KZJGUJOYKUOSEW-FRJORHAFSA-N. The full InChI is InChI=1S/C14H17F6NO/c1-3-7(2)12(22)11(21)9-6-8(13(15,16)17)4-5-10(9)14(18,19)20/h4-7,11-12,22H,3,21H2,1-2H3/t7?,11-,12+/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol?
(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol has a molecular weight of 329.28 g/mol, XLogP of 4.13, 4 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-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol is sourced from PubChem (CID 171269411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).