(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol

C10H9F6NO — CID 171237196

IUPAC(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol
SMILESN[C@@H](C[C@H](O)c1cc(F)c(F)cc1F)C(F)(F)F
InChIInChI=1S/C10H9F6NO/c11-5-2-7(13)6(12)1-4(5)8(18)3-9(17)10(14,15)16/h1-2,8-9,18H,3,17H2/t8-,9-/m0/s1
InChIKeyPLZQNVQPJCNCNL-IUCAKERBSA-N
MW273.18 g/mol
LogP2.42
Rot. Bonds3

About (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol

(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol (PubChem CID 171237196) has the molecular formula C10H9F6NO and a molecular weight of 273.18 g/mol. Its IUPAC name is (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol.

Molecular Properties

Compound Name(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol
PubChem CID171237196
Molecular FormulaC10H9F6NO
Molecular Weight273.18 g/mol
Exact Mass273.06
IUPAC Name(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol
SMILESN[C@@H](C[C@H](O)c1cc(F)c(F)cc1F)C(F)(F)F
InChIInChI=1S/C10H9F6NO/c11-5-2-7(13)6(12)1-4(5)8(18)3-9(17)10(14,15)16/h1-2,8-9,18H,3,17H2/t8-,9-/m0/s1
InChIKeyPLZQNVQPJCNCNL-IUCAKERBSA-N
XLogP2.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3S)-3-amino-1-(4-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171236858
(1R,3R)-3-amino-4,4,4-trifluoro-1-[2-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 171237792
(1R,3R)-3-amino-1-(2,3-difluorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237818
(1R,3R)-3-amino-1-(2,4-dichlorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237914
(1S,3S)-3-amino-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237203
(1R,3S)-3-amino-1-(3,5-difluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236897
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-chlorophenol;hydrochloride
CID 171237545
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
CID 171237589
(1S,3S)-3-amino-1-(2,6-difluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237213
4-[(1R,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]benzene-1,3-diol;hydrochloride
CID 171237887
(1R,3S)-3-amino-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol
CID 171236922
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]-4-methylphenol
CID 171237598

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol?
The IUPAC name of (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol (CID 171237196) is (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol.
What is the SMILES notation for (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol?
The canonical SMILES for (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol is N[C@@H](C[C@H](O)c1cc(F)c(F)cc1F)C(F)(F)F.
What is the InChIKey of (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol?
The InChIKey is PLZQNVQPJCNCNL-IUCAKERBSA-N. The full InChI is InChI=1S/C10H9F6NO/c11-5-2-7(13)6(12)1-4(5)8(18)3-9(17)10(14,15)16/h1-2,8-9,18H,3,17H2/t8-,9-/m0/s1.
What are the key properties of (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol?
(1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol has a molecular weight of 273.18 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3-amino-4,4,4-trifluoro-1-(2,4,5-trifluorophenyl)butan-1-ol is sourced from PubChem (CID 171237196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).