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

C19H22ClF2NOS — CID 25014617

IUPAC(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
SMILESC[C@](N)(CO)CCCc1ccc(Sc2cccc(C(F)F)c2)cc1Cl
InChIInChI=1S/C19H22ClF2NOS/c1-19(23,12-24)9-3-5-13-7-8-16(11-17(13)20)25-15-6-2-4-14(10-15)18(21)22/h2,4,6-8,10-11,18,24H,3,5,9,12,23H2,1H3/t19-/m1/s1
InChIKeyODQWANKKCPCMKV-LJQANCHMSA-N
MW385.91 g/mol
LogP5.46
Rot. Bonds8

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

(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol (PubChem CID 25014617) has the molecular formula C19H22ClF2NOS and a molecular weight of 385.91 g/mol. Its IUPAC name is (2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
PubChem CID25014617
Molecular FormulaC19H22ClF2NOS
Molecular Weight385.91 g/mol
Exact Mass385.11
IUPAC Name(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
SMILESC[C@](N)(CO)CCCc1ccc(Sc2cccc(C(F)F)c2)cc1Cl
InChIInChI=1S/C19H22ClF2NOS/c1-19(23,12-24)9-3-5-13-7-8-16(11-17(13)20)25-15-6-2-4-14(10-15)18(21)22/h2,4,6-8,10-11,18,24H,3,5,9,12,23H2,1H3/t19-/m1/s1
InChIKeyODQWANKKCPCMKV-LJQANCHMSA-N
XLogP5.46
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.91
LogP ≤ 55.46
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 (2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol?
The IUPAC name of (2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol (CID 25014617) is (2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol.
What is the SMILES notation for (2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol?
The canonical SMILES for (2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol is C[C@](N)(CO)CCCc1ccc(Sc2cccc(C(F)F)c2)cc1Cl.
What is the InChIKey of (2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol?
The InChIKey is ODQWANKKCPCMKV-LJQANCHMSA-N. The full InChI is InChI=1S/C19H22ClF2NOS/c1-19(23,12-24)9-3-5-13-7-8-16(11-17(13)20)25-15-6-2-4-14(10-15)18(21)22/h2,4,6-8,10-11,18,24H,3,5,9,12,23H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol?
(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol has a molecular weight of 385.91 g/mol, XLogP of 5.46, 8 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-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol is sourced from PubChem (CID 25014617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).