(1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol

C13H19ClFNO — CID 171237008

IUPAC(1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)[C@@H](N)C[C@H](O)c1cccc(Cl)c1F
InChIInChI=1S/C13H19ClFNO/c1-13(2,3)11(16)7-10(17)8-5-4-6-9(14)12(8)15/h4-6,10-11,17H,7,16H2,1-3H3/t10-,11-/m0/s1
InChIKeyHNALBRHXNKGGBD-QWRGUYRKSA-N
MW259.75 g/mol
LogP3.28
Rot. Bonds3

About (1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol

(1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol (PubChem CID 171237008) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is (1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name(1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol
PubChem CID171237008
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name(1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)[C@@H](N)C[C@H](O)c1cccc(Cl)c1F
InChIInChI=1S/C13H19ClFNO/c1-13(2,3)11(16)7-10(17)8-5-4-6-9(14)12(8)15/h4-6,10-11,17H,7,16H2,1-3H3/t10-,11-/m0/s1
InChIKeyHNALBRHXNKGGBD-QWRGUYRKSA-N
XLogP3.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3R)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237314
(1S,3R)-3-amino-1-(2,3-difluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237359
(1R,3S)-3-amino-1-(2-chlorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171236839
(1R,3R)-3-amino-1-(2-chloro-6-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237644
(1S,3S)-3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237018
(1R,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol
CID 171237640
4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid
CID 114488545
(1R,3S)-3-amino-1-(2,6-difluorophenyl)-4,4-dimethylpentan-1-ol
CID 171236754
(1S,3S)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol
CID 171237034
(1R,3R)-3-amino-4,4-dimethyl-1-(2-methylphenyl)pentan-1-ol
CID 171237646
3-amino-1-(3-chloro-2-fluorophenyl)propan-1-ol
CID 81262700
(1S,3S)-3-amino-1-(2,4-dichlorophenyl)-4,4-dimethylpentan-1-ol
CID 171237148

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol?
The IUPAC name of (1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol (CID 171237008) is (1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for (1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol?
The canonical SMILES for (1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol is CC(C)(C)[C@@H](N)C[C@H](O)c1cccc(Cl)c1F.
What is the InChIKey of (1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol?
The InChIKey is HNALBRHXNKGGBD-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-13(2,3)11(16)7-10(17)8-5-4-6-9(14)12(8)15/h4-6,10-11,17H,7,16H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of (1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol?
(1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol has a molecular weight of 259.75 g/mol, XLogP of 3.28, 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-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 171237008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).