2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol

C18H19ClF3NOS — CID 23078180

IUPAC2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol
SMILESNC(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C18H19ClF3NOS/c19-17-10-16(8-7-12(17)3-1-5-14(23)11-24)25-15-6-2-4-13(9-15)18(20,21)22/h2,4,6-10,14,24H,1,3,5,11,23H2
InChIKeyRUAXQYDGPQRQOZ-UHFFFAOYSA-N
MW389.87 g/mol
LogP5.15
Rot. Bonds7

About 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol

2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol (PubChem CID 23078180) has the molecular formula C18H19ClF3NOS and a molecular weight of 389.87 g/mol. Its IUPAC name is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol.

Molecular Properties

Compound Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol
PubChem CID23078180
Molecular FormulaC18H19ClF3NOS
Molecular Weight389.87 g/mol
Exact Mass389.08
IUPAC Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol
SMILESNC(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C18H19ClF3NOS/c19-17-10-16(8-7-12(17)3-1-5-14(23)11-24)25-15-6-2-4-13(9-15)18(20,21)22/h2,4,6-10,14,24H,1,3,5,11,23H2
InChIKeyRUAXQYDGPQRQOZ-UHFFFAOYSA-N
XLogP5.15
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol?
The IUPAC name of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol (CID 23078180) is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol.
What is the SMILES notation for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol?
The canonical SMILES for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol is NC(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol?
The InChIKey is RUAXQYDGPQRQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3NOS/c19-17-10-16(8-7-12(17)3-1-5-14(23)11-24)25-15-6-2-4-13(9-15)18(20,21)22/h2,4,6-10,14,24H,1,3,5,11,23H2.
What are the key properties of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol?
2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol has a molecular weight of 389.87 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol is sourced from PubChem (CID 23078180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).