(1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride

C13H17ClF5NO — CID 171237075

IUPAC(1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride
SMILESCC(C)(C)[C@@H](N)C[C@H](O)c1c(F)c(F)c(F)c(F)c1F.Cl
InChIInChI=1S/C13H16F5NO.ClH/c1-13(2,3)6(19)4-5(20)7-8(14)10(16)12(18)11(17)9(7)15;/h5-6,20H,4,19H2,1-3H3;1H/t5-,6-;/m0./s1
InChIKeyJQYKOHPHHLIJDK-GEMLJDPKSA-N
MW333.73 g/mol
LogP3.60
Rot. Bonds3

About (1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride

(1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride (PubChem CID 171237075) has the molecular formula C13H17ClF5NO and a molecular weight of 333.73 g/mol. Its IUPAC name is (1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride
PubChem CID171237075
Molecular FormulaC13H17ClF5NO
Molecular Weight333.73 g/mol
Exact Mass333.09
IUPAC Name(1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride
SMILESCC(C)(C)[C@@H](N)C[C@H](O)c1c(F)c(F)c(F)c(F)c1F.Cl
InChIInChI=1S/C13H16F5NO.ClH/c1-13(2,3)6(19)4-5(20)7-8(14)10(16)12(18)11(17)9(7)15;/h5-6,20H,4,19H2,1-3H3;1H/t5-,6-;/m0./s1
InChIKeyJQYKOHPHHLIJDK-GEMLJDPKSA-N
XLogP3.60
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride 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-4,4,4-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol
CID 171236922
(1R,3R)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237671
(1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol
CID 171236754
(1S,3S)-3-amino-1-(4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237039
(1S,3R)-3-amino-1-(2,3-difluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237359
(1R,3R)-3-amino-1-(2-chloro-6-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237644
(3R,5S)-5-amino-2,2,6,6-tetramethylheptan-3-ol;hydrochloride
CID 171236853
(1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237008
(1S,3R)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237314
(1S,2R)-1-amino-3,3-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)butan-2-ol
CID 171161912
(1R,3R)-3-amino-4,4-dimethyl-1-(4-methylphenyl)pentan-1-ol;hydrochloride
CID 171237757
(1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride
CID 171237125

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride?
The IUPAC name of (1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride (CID 171237075) is (1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride.
What is the SMILES notation for (1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride?
The canonical SMILES for (1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride is CC(C)(C)[C@@H](N)C[C@H](O)c1c(F)c(F)c(F)c(F)c1F.Cl.
What is the InChIKey of (1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride?
The InChIKey is JQYKOHPHHLIJDK-GEMLJDPKSA-N. The full InChI is InChI=1S/C13H16F5NO.ClH/c1-13(2,3)6(19)4-5(20)7-8(14)10(16)12(18)11(17)9(7)15;/h5-6,20H,4,19H2,1-3H3;1H/t5-,6-;/m0./s1.
What are the key properties of (1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride?
(1S,3S)-3-amino-4,4-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride has a molecular weight of 333.73 g/mol, XLogP of 3.60, 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-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pentan-1-ol;hydrochloride is sourced from PubChem (CID 171237075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).