(1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride

C14H20Cl2F3NO — CID 44531849

IUPAC(1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
SMILESC[C@@H](NC(C)(C)C)[C@H](O)c1ccc(Cl)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C14H19ClF3NO.ClH/c1-8(19-13(2,3)4)12(20)9-5-6-11(15)10(7-9)14(16,17)18;/h5-8,12,19-20H,1-4H3;1H/t8-,12+;/m1./s1
InChIKeyRICWKGJJKCNJGI-YFUGSSCLSA-N
MW346.22 g/mol
LogP4.59
Rot. Bonds3

About (1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride

(1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride (PubChem CID 44531849) has the molecular formula C14H20Cl2F3NO and a molecular weight of 346.22 g/mol. Its IUPAC name is (1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
PubChem CID44531849
Molecular FormulaC14H20Cl2F3NO
Molecular Weight346.22 g/mol
Exact Mass345.09
IUPAC Name(1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
SMILESC[C@@H](NC(C)(C)C)[C@H](O)c1ccc(Cl)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C14H19ClF3NO.ClH/c1-8(19-13(2,3)4)12(20)9-5-6-11(15)10(7-9)14(16,17)18;/h5-8,12,19-20H,1-4H3;1H/t8-,12+;/m1./s1
InChIKeyRICWKGJJKCNJGI-YFUGSSCLSA-N
XLogP4.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The IUPAC name of (1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride (CID 44531849) is (1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride.
What is the SMILES notation for (1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The canonical SMILES for (1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride is C[C@@H](NC(C)(C)C)[C@H](O)c1ccc(Cl)c(C(F)(F)F)c1.Cl.
What is the InChIKey of (1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The InChIKey is RICWKGJJKCNJGI-YFUGSSCLSA-N. The full InChI is InChI=1S/C14H19ClF3NO.ClH/c1-8(19-13(2,3)4)12(20)9-5-6-11(15)10(7-9)14(16,17)18;/h5-8,12,19-20H,1-4H3;1H/t8-,12+;/m1./s1.
What are the key properties of (1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
(1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride has a molecular weight of 346.22 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(tert-butylamino)-1-[4-chloro-3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 44531849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).