(1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol

C11H10ClF6NO — CID 171237488

IUPAC(1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol
SMILESN[C@H](C[C@H](O)c1cc(C(F)(F)F)ccc1Cl)C(F)(F)F
InChIInChI=1S/C11H10ClF6NO/c12-7-2-1-5(10(13,14)15)3-6(7)8(20)4-9(19)11(16,17)18/h1-3,8-9,20H,4,19H2/t8-,9+/m0/s1
InChIKeyYUJOGOUEUNONFP-DTWKUNHWSA-N
MW321.65 g/mol
LogP3.67
Rot. Bonds3

About (1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol

(1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol (PubChem CID 171237488) has the molecular formula C11H10ClF6NO and a molecular weight of 321.65 g/mol. Its IUPAC name is (1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name(1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol
PubChem CID171237488
Molecular FormulaC11H10ClF6NO
Molecular Weight321.65 g/mol
Exact Mass321.04
IUPAC Name(1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol
SMILESN[C@H](C[C@H](O)c1cc(C(F)(F)F)ccc1Cl)C(F)(F)F
InChIInChI=1S/C11H10ClF6NO/c12-7-2-1-5(10(13,14)15)3-6(7)8(20)4-9(19)11(16,17)18/h1-3,8-9,20H,4,19H2/t8-,9+/m0/s1
InChIKeyYUJOGOUEUNONFP-DTWKUNHWSA-N
XLogP3.67
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.65
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol with MolForge

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Related Compounds

(1R,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol
CID 171237640
(1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 171237792
(1R,3R)-3-amino-1-(2,4-dichlorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237914
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(methylamino)ethanol
CID 84707989
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine
CID 171313176
(1S,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131404288
(1R,3S)-3-amino-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171236858
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanamine
CID 71074670
(1R,3R)-3-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol
CID 171237638
(1R,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171160035
(1R,3S)-3-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol;hydrochloride
CID 171236723
3-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 170875799

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol?
The IUPAC name of (1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol (CID 171237488) is (1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for (1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol?
The canonical SMILES for (1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol is N[C@H](C[C@H](O)c1cc(C(F)(F)F)ccc1Cl)C(F)(F)F.
What is the InChIKey of (1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol?
The InChIKey is YUJOGOUEUNONFP-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H10ClF6NO/c12-7-2-1-5(10(13,14)15)3-6(7)8(20)4-9(19)11(16,17)18/h1-3,8-9,20H,4,19H2/t8-,9+/m0/s1.
What are the key properties of (1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol?
(1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol has a molecular weight of 321.65 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 171237488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).