(1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride

C10H11Cl2F4NO — CID 171237169

IUPAC(1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
SMILESCl.N[C@@H](C[C@H](O)c1ccc(Cl)c(F)c1)C(F)(F)F
InChIInChI=1S/C10H10ClF4NO.ClH/c11-6-2-1-5(3-7(6)12)8(17)4-9(16)10(13,14)15;/h1-3,8-9,17H,4,16H2;1H/t8-,9-;/m0./s1
InChIKeyATHJCQARPWEAFD-OZZZDHQUSA-N
MW308.10 g/mol
LogP3.21
Rot. Bonds3

About (1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride

(1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride (PubChem CID 171237169) has the molecular formula C10H11Cl2F4NO and a molecular weight of 308.10 g/mol. Its IUPAC name is (1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
PubChem CID171237169
Molecular FormulaC10H11Cl2F4NO
Molecular Weight308.10 g/mol
Exact Mass307.02
IUPAC Name(1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
SMILESCl.N[C@@H](C[C@H](O)c1ccc(Cl)c(F)c1)C(F)(F)F
InChIInChI=1S/C10H10ClF4NO.ClH/c11-6-2-1-5(3-7(6)12)8(17)4-9(16)10(13,14)15;/h1-3,8-9,17H,4,16H2;1H/t8-,9-;/m0./s1
InChIKeyATHJCQARPWEAFD-OZZZDHQUSA-N
XLogP3.21
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride with MolForge

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Related Compounds

(1R,3S)-3-amino-1-(4-chlorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236995
(1R,3R)-3-amino-4,4,4-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171237779
(1R,3R)-3-amino-4,4,4-trifluoro-1-(3-fluoro-4-methoxyphenyl)butan-1-ol
CID 171237844
(1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride
CID 171237279
(1R,3R)-3-amino-4,4,4-trifluoro-1-(4-fluoro-3-methoxyphenyl)butan-1-ol;hydrochloride
CID 171237783
(1R,3R)-3-amino-1-(3-chlorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237874
4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
CID 171237249
(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
(1S)-1-(4-chloro-3-fluorophenyl)-2,2,2-trifluoroethanamine
CID 56971915
(1S)-1-(4-chloro-3-fluorophenyl)ethane-1,2-diol
CID 97286939
(1R,3S)-3-amino-1-(2-chloro-6-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171236881

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
The IUPAC name of (1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride (CID 171237169) is (1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride.
What is the SMILES notation for (1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
The canonical SMILES for (1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride is Cl.N[C@@H](C[C@H](O)c1ccc(Cl)c(F)c1)C(F)(F)F.
What is the InChIKey of (1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
The InChIKey is ATHJCQARPWEAFD-OZZZDHQUSA-N. The full InChI is InChI=1S/C10H10ClF4NO.ClH/c11-6-2-1-5(3-7(6)12)8(17)4-9(16)10(13,14)15;/h1-3,8-9,17H,4,16H2;1H/t8-,9-;/m0./s1.
What are the key properties of (1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride?
(1S,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride has a molecular weight of 308.10 g/mol, XLogP of 3.21, 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-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride is sourced from PubChem (CID 171237169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).