(1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride

C13H20Cl2FNO — CID 171237631

IUPAC(1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
SMILESCC(C)(C)[C@H](N)C[C@@H](O)c1ccc(F)cc1Cl.Cl
InChIInChI=1S/C13H19ClFNO.ClH/c1-13(2,3)12(16)7-11(17)9-5-4-8(15)6-10(9)14;/h4-6,11-12,17H,7,16H2,1-3H3;1H/t11-,12-;/m1./s1
InChIKeyODMBKWNVSAQOAH-MNMPKAIFSA-N
MW296.21 g/mol
LogP3.70
Rot. Bonds3

About (1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride

(1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride (PubChem CID 171237631) has the molecular formula C13H20Cl2FNO and a molecular weight of 296.21 g/mol. Its IUPAC name is (1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
PubChem CID171237631
Molecular FormulaC13H20Cl2FNO
Molecular Weight296.21 g/mol
Exact Mass295.09
IUPAC Name(1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
SMILESCC(C)(C)[C@H](N)C[C@@H](O)c1ccc(F)cc1Cl.Cl
InChIInChI=1S/C13H19ClFNO.ClH/c1-13(2,3)12(16)7-11(17)9-5-4-8(15)6-10(9)14;/h4-6,11-12,17H,7,16H2,1-3H3;1H/t11-,12-;/m1./s1
InChIKeyODMBKWNVSAQOAH-MNMPKAIFSA-N
XLogP3.70
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-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

(1S,3S)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237018
(1S,3S)-3-amino-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-1-ol
CID 171237148
(1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237054
(1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171236839
(1R,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol
CID 171237640
(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,3S)-3-amino-1-(4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237039
2-(4-tert-butylphenyl)-1-(2-chloro-4-fluorophenyl)ethanol
CID 63411155
(1R,3R)-3-amino-1-(2,4-dichlorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237914
(1S,2R)-1-amino-1-(2-chloro-4-fluorophenyl)butan-2-ol;hydrochloride
CID 171161362
(1S,3R)-3-amino-1-(2,3-difluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237359

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
The IUPAC name of (1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride (CID 171237631) is (1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride.
What is the SMILES notation for (1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
The canonical SMILES for (1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride is CC(C)(C)[C@H](N)C[C@@H](O)c1ccc(F)cc1Cl.Cl.
What is the InChIKey of (1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
The InChIKey is ODMBKWNVSAQOAH-MNMPKAIFSA-N. The full InChI is InChI=1S/C13H19ClFNO.ClH/c1-13(2,3)12(16)7-11(17)9-5-4-8(15)6-10(9)14;/h4-6,11-12,17H,7,16H2,1-3H3;1H/t11-,12-;/m1./s1.
What are the key properties of (1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride?
(1R,3R)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride has a molecular weight of 296.21 g/mol, XLogP of 3.70, 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-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride is sourced from PubChem (CID 171237631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).