(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride

C11H14Cl2F3NO2 — CID 171263517

IUPAC(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
SMILESCC[C@H](O)[C@H](N)c1ccc(OC(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C11H13ClF3NO2.ClH/c1-2-8(17)10(16)6-3-4-9(7(12)5-6)18-11(13,14)15;/h3-5,8,10,17H,2,16H2,1H3;1H/t8-,10+;/m0./s1
InChIKeyWNCWCTCZBIUQQL-KXNXZCPBSA-N
MW320.14 g/mol
LogP3.43
Rot. Bonds4

About (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride

(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride (PubChem CID 171263517) has the molecular formula C11H14Cl2F3NO2 and a molecular weight of 320.14 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
PubChem CID171263517
Molecular FormulaC11H14Cl2F3NO2
Molecular Weight320.14 g/mol
Exact Mass319.04
IUPAC Name(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
SMILESCC[C@H](O)[C@H](N)c1ccc(OC(F)(F)F)c(Cl)c1.Cl
InChIInChI=1S/C11H13ClF3NO2.ClH/c1-2-8(17)10(16)6-3-4-9(7(12)5-6)18-11(13,14)15;/h3-5,8,10,17H,2,16H2,1H3;1H/t8-,10+;/m0./s1
InChIKeyWNCWCTCZBIUQQL-KXNXZCPBSA-N
XLogP3.43
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride
CID 171263537
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
CID 171263526
(1S,2R)-1-amino-1-[3-chloro-4-(trifluoromethyl)phenyl]butan-2-ol
CID 171271375
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171242411
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171208200
methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171208232
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171227782
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 171263562
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3,3,3-trifluoropropan-1-amine
CID 171227788
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312474
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311761
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171208195

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride (CID 171263517) is (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride is CC[C@H](O)[C@H](N)c1ccc(OC(F)(F)F)c(Cl)c1.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride?
The InChIKey is WNCWCTCZBIUQQL-KXNXZCPBSA-N. The full InChI is InChI=1S/C11H13ClF3NO2.ClH/c1-2-8(17)10(16)6-3-4-9(7(12)5-6)18-11(13,14)15;/h3-5,8,10,17H,2,16H2,1H3;1H/t8-,10+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride has a molecular weight of 320.14 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride is sourced from PubChem (CID 171263517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).