(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol

C18H19ClF3NOS — CID 24890499

IUPAC(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol
SMILESC[C@](N)(CO)CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C18H19ClF3NOS/c1-17(23,11-24)8-7-12-5-6-15(10-16(12)19)25-14-4-2-3-13(9-14)18(20,21)22/h2-6,9-10,24H,7-8,11,23H2,1H3/t17-/m1/s1
InChIKeyVRMKNMVQEKRNEG-QGZVFWFLSA-N
MW389.87 g/mol
LogP5.15
Rot. Bonds6

About (2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol

(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol (PubChem CID 24890499) has the molecular formula C18H19ClF3NOS and a molecular weight of 389.87 g/mol. Its IUPAC name is (2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol
PubChem CID24890499
Molecular FormulaC18H19ClF3NOS
Molecular Weight389.87 g/mol
Exact Mass389.08
IUPAC Name(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol
SMILESC[C@](N)(CO)CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C18H19ClF3NOS/c1-17(23,11-24)8-7-12-5-6-15(10-16(12)19)25-14-4-2-3-13(9-14)18(20,21)22/h2-6,9-10,24H,7-8,11,23H2,1H3/t17-/m1/s1
InChIKeyVRMKNMVQEKRNEG-QGZVFWFLSA-N
XLogP5.15
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.87
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol?
The IUPAC name of (2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol (CID 24890499) is (2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol?
The canonical SMILES for (2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol is C[C@](N)(CO)CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of (2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol?
The InChIKey is VRMKNMVQEKRNEG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19ClF3NOS/c1-17(23,11-24)8-7-12-5-6-15(10-16(12)19)25-14-4-2-3-13(9-14)18(20,21)22/h2-6,9-10,24H,7-8,11,23H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol?
(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol has a molecular weight of 389.87 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol is sourced from PubChem (CID 24890499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).