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

C12H15ClF3NO2 — CID 171263526

IUPAC(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
SMILESCC(C)[C@H](O)[C@H](N)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H15ClF3NO2/c1-6(2)11(18)10(17)7-3-4-9(8(13)5-7)19-12(14,15)16/h3-6,10-11,18H,17H2,1-2H3/t10-,11+/m1/s1
InChIKeyPQUNJENPSNNWKW-MNOVXSKESA-N
MW297.70 g/mol
LogP3.26
Rot. Bonds4

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

(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol (PubChem CID 171263526) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
PubChem CID171263526
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC Name(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
SMILESCC(C)[C@H](O)[C@H](N)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C12H15ClF3NO2/c1-6(2)11(18)10(17)7-3-4-9(8(13)5-7)19-12(14,15)16/h3-6,10-11,18H,17H2,1-2H3/t10-,11+/m1/s1
InChIKeyPQUNJENPSNNWKW-MNOVXSKESA-N
XLogP3.26
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171263517
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-2-ol;hydrochloride
CID 171263537
(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 171242411
methyl (2S)-2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 171208232
(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171161785
(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]-3,3,3-trifluoropropan-1-amine
CID 171227788
(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]hexan-1-amine
CID 171208200
(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]hexan-1-amine
CID 171227782
(1R,2S)-1-amino-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3-dimethylbutan-2-ol;hydrochloride
CID 171263557
(S)-[3-chloro-4-(trifluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191447

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol (CID 171263526) is (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol is CC(C)[C@H](O)[C@H](N)c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol?
The InChIKey is PQUNJENPSNNWKW-MNOVXSKESA-N. The full InChI is InChI=1S/C12H15ClF3NO2/c1-6(2)11(18)10(17)7-3-4-9(8(13)5-7)19-12(14,15)16/h3-6,10-11,18H,17H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol?
(1R,2S)-1-amino-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol has a molecular weight of 297.70 g/mol, XLogP of 3.26, 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]-3-methylbutan-2-ol is sourced from PubChem (CID 171263526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).