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

C19H21ClF3NOS — CID 25030105

IUPAC2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
SMILESCC(N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H21ClF3NOS/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)26-15-6-2-5-14(10-15)19(21,22)23/h2,5-8,10-11,25H,3-4,9,12,24H2,1H3
InChIKeyRMBCHWDOPZIQDJ-UHFFFAOYSA-N
MW403.90 g/mol
LogP5.54
Rot. Bonds7

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

2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol (PubChem CID 25030105) has the molecular formula C19H21ClF3NOS and a molecular weight of 403.90 g/mol. Its IUPAC name is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol.

Molecular Properties

Compound Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
PubChem CID25030105
Molecular FormulaC19H21ClF3NOS
Molecular Weight403.90 g/mol
Exact Mass403.10
IUPAC Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
SMILESCC(N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H21ClF3NOS/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)26-15-6-2-5-14(10-15)19(21,22)23/h2,5-8,10-11,25H,3-4,9,12,24H2,1H3
InChIKeyRMBCHWDOPZIQDJ-UHFFFAOYSA-N
XLogP5.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.90
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-2-{2-[3-chloro-2'-fluoro-4'-(4-methylphenylthio)biphenyl-4-yl]ethyl}propane-1,3-diol
CID 46202559
2-Amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10112822
2-Amino-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10200094
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287557
2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]pentane-1-ol hydrochloride
CID 23078179
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol
CID 23078180
[2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid
CID 23094208
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride
CID 23094222
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol
CID 23094223
2-Amino-2-[[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]propane-1,3-diol
CID 23399167
3-[2-Chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
CID 23399169
tert-butyl N-[5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-1-hydroxy-2-(hydroxymethyl)pentan-2-yl]carbamate
CID 23399176

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol?
The IUPAC name of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol (CID 25030105) is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol.
What is the SMILES notation for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol?
The canonical SMILES for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol is CC(N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol?
The InChIKey is RMBCHWDOPZIQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NOS/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)26-15-6-2-5-14(10-15)19(21,22)23/h2,5-8,10-11,25H,3-4,9,12,24H2,1H3.
What are the key properties of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol?
2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol has a molecular weight of 403.90 g/mol, XLogP of 5.54, 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]-2-methylpentan-1-ol is sourced from PubChem (CID 25030105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).