(1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol

C11H10F7NO — CID 171237792

IUPAC(1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
SMILESN[C@H](C[C@@H](O)c1cc(C(F)(F)F)ccc1F)C(F)(F)F
InChIInChI=1S/C11H10F7NO/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-/m1/s1
InChIKeyQPGDBKUDBCBDJZ-RKDXNWHRSA-N
MW305.19 g/mol
LogP3.16
Rot. Bonds3

About (1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol

(1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol (PubChem CID 171237792) has the molecular formula C11H10F7NO and a molecular weight of 305.19 g/mol. Its IUPAC name is (1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol.

Molecular Properties

Compound Name(1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
PubChem CID171237792
Molecular FormulaC11H10F7NO
Molecular Weight305.19 g/mol
Exact Mass305.07
IUPAC Name(1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
SMILESN[C@H](C[C@@H](O)c1cc(C(F)(F)F)ccc1F)C(F)(F)F
InChIInChI=1S/C11H10F7NO/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-/m1/s1
InChIKeyQPGDBKUDBCBDJZ-RKDXNWHRSA-N
XLogP3.16
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3R)-3-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol
CID 171237638
(1R,3S)-3-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol;hydrochloride
CID 171236723
(1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol
CID 171237488
(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol
CID 171237196
(1R,3S)-3-amino-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171236858
(1R,3R)-3-amino-1-(2,4-dichlorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237914
(2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol
CID 162623169
(1S)-2,2,2-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 171249579
(1R,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol
CID 171237640
(1S,2R)-1-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methylpentan-2-ol;hydrochloride
CID 171161446
(1R,3R)-3-amino-1-(2,3-difluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237818
(1R,3R)-3-amino-4,4,4-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171237779

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol?
The IUPAC name of (1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol (CID 171237792) is (1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol.
What is the SMILES notation for (1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol?
The canonical SMILES for (1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol is N[C@H](C[C@@H](O)c1cc(C(F)(F)F)ccc1F)C(F)(F)F.
What is the InChIKey of (1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol?
The InChIKey is QPGDBKUDBCBDJZ-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H10F7NO/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-/m1/s1.
What are the key properties of (1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol?
(1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol has a molecular weight of 305.19 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol is sourced from PubChem (CID 171237792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).