4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride

C10H13ClF3NO2 — CID 171237249

IUPAC4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
SMILESCl.N[C@@H](C[C@H](O)c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C10H12F3NO2.ClH/c11-10(12,13)9(14)5-8(16)6-1-3-7(15)4-2-6;/h1-4,8-9,15-16H,5,14H2;1H/t8-,9-;/m0./s1
InChIKeyUWCUVYTYHXHPDH-OZZZDHQUSA-N
MW271.67 g/mol
LogP2.13
Rot. Bonds3

About 4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride

4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride (PubChem CID 171237249) has the molecular formula C10H13ClF3NO2 and a molecular weight of 271.67 g/mol. Its IUPAC name is 4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
PubChem CID171237249
Molecular FormulaC10H13ClF3NO2
Molecular Weight271.67 g/mol
Exact Mass271.06
IUPAC Name4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
SMILESCl.N[C@@H](C[C@H](O)c1ccc(O)cc1)C(F)(F)F
InChIInChI=1S/C10H12F3NO2.ClH/c11-10(12,13)9(14)5-8(16)6-1-3-7(15)4-2-6;/h1-4,8-9,15-16H,5,14H2;1H/t8-,9-;/m0./s1
InChIKeyUWCUVYTYHXHPDH-OZZZDHQUSA-N
XLogP2.13
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3S)-3-amino-4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-ol;hydrochloride
CID 171237279
(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-phenylbutan-1-ol;hydrochloride
CID 171237918
(1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol
CID 171237596
(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol
CID 171236930
4-[(1R,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]benzene-1,3-diol;hydrochloride
CID 171237887
(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,3S)-3-amino-1-(4-chloro-3-fluorophenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237169
(1R,3R)-3-amino-4,4,4-trifluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171237779
2-[(1S,3R)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride
CID 171237589
(1R,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237871

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride?
The IUPAC name of 4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride (CID 171237249) is 4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride.
What is the SMILES notation for 4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride?
The canonical SMILES for 4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride is Cl.N[C@@H](C[C@H](O)c1ccc(O)cc1)C(F)(F)F.
What is the InChIKey of 4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride?
The InChIKey is UWCUVYTYHXHPDH-OZZZDHQUSA-N. The full InChI is InChI=1S/C10H12F3NO2.ClH/c11-10(12,13)9(14)5-8(16)6-1-3-7(15)4-2-6;/h1-4,8-9,15-16H,5,14H2;1H/t8-,9-;/m0./s1.
What are the key properties of 4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride?
4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride has a molecular weight of 271.67 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-3-amino-4,4,4-trifluoro-1-hydroxybutyl]phenol;hydrochloride is sourced from PubChem (CID 171237249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).