(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol

C19H21ClF3NO2S — CID 25029835

IUPAC(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol
SMILESC[C@](N)(CO)CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H21ClF3NO2S/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)27(26)15-6-2-5-14(10-15)19(21,22)23/h2,5-8,10-11,25H,3-4,9,12,24H2,1H3/t18-,27?/m1/s1
InChIKeyWMYWDAGGHJBEDM-XZATXCMXSA-N
MW419.90 g/mol
LogP4.56
Rot. Bonds7

About (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol

(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol (PubChem CID 25029835) has the molecular formula C19H21ClF3NO2S and a molecular weight of 419.90 g/mol. Its IUPAC name is (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol
PubChem CID25029835
Molecular FormulaC19H21ClF3NO2S
Molecular Weight419.90 g/mol
Exact Mass419.09
IUPAC Name(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol
SMILESC[C@](N)(CO)CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H21ClF3NO2S/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)27(26)15-6-2-5-14(10-15)19(21,22)23/h2,5-8,10-11,25H,3-4,9,12,24H2,1H3/t18-,27?/m1/s1
InChIKeyWMYWDAGGHJBEDM-XZATXCMXSA-N
XLogP4.56
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.90
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol?
The IUPAC name of (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol (CID 25029835) is (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol.
What is the SMILES notation for (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol?
The canonical SMILES for (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol is C[C@](N)(CO)CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol?
The InChIKey is WMYWDAGGHJBEDM-XZATXCMXSA-N. The full InChI is InChI=1S/C19H21ClF3NO2S/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)27(26)15-6-2-5-14(10-15)19(21,22)23/h2,5-8,10-11,25H,3-4,9,12,24H2,1H3/t18-,27?/m1/s1.
What are the key properties of (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol?
(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol has a molecular weight of 419.90 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol is sourced from PubChem (CID 25029835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).