(1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol

C12H17ClFNO — CID 171268040

IUPAC(1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-3-7(2)12(16)11(15)8-4-9(13)6-10(14)5-8/h4-7,11-12,16H,3,15H2,1-2H3/t7?,11-,12+/m0/s1
InChIKeyTXWWGWYEJJUIGJ-FRJORHAFSA-N
MW245.72 g/mol
LogP2.89
Rot. Bonds4

About (1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol

(1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol (PubChem CID 171268040) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol
PubChem CID171268040
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name(1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H17ClFNO/c1-3-7(2)12(16)11(15)8-4-9(13)6-10(14)5-8/h4-7,11-12,16H,3,15H2,1-2H3/t7?,11-,12+/m0/s1
InChIKeyTXWWGWYEJJUIGJ-FRJORHAFSA-N
XLogP2.89
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol
CID 130683102
(1R,2S)-1-amino-1-(3-chloro-5-fluorophenyl)propan-2-ol;hydrochloride
CID 171262344
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171268942
ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate
CID 171247936
2-(aminomethyl)-1-(3-chloro-5-fluorophenyl)butan-1-ol
CID 114455038
5-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]benzene-1,3-diol;hydrochloride
CID 171266829
1-amino-1-(3,5-difluorophenyl)butan-2-ol
CID 130150345
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-2,6-dimethylphenol
CID 171268127
(1S)-1-(3-chloro-5-fluorophenyl)butan-1-amine
CID 131091213
1-(3-chloro-5-methylphenyl)-2-methylbutan-1-amine
CID 105017612
1-(3-chloro-5-fluorophenyl)-3-methylbutan-1-ol
CID 114454018
(1S,2R)-1-amino-1-(3-chloro-4-methylphenyl)-3-methylpentan-2-ol
CID 171267982

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol (CID 171268040) is (1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol is CCC(C)[C@@H](O)[C@@H](N)c1cc(F)cc(Cl)c1.
What is the InChIKey of (1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol?
The InChIKey is TXWWGWYEJJUIGJ-FRJORHAFSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-3-7(2)12(16)11(15)8-4-9(13)6-10(14)5-8/h4-7,11-12,16H,3,15H2,1-2H3/t7?,11-,12+/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol?
(1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol has a molecular weight of 245.72 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(3-chloro-5-fluorophenyl)-3-methylpentan-2-ol is sourced from PubChem (CID 171268040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).