2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol

C26H27ClF3NO4 — CID 10118339

IUPAC2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Oc2cccc(OCc3cccc(C(F)(F)F)c3)c2)cc1Cl
InChIInChI=1S/C26H27ClF3NO4/c27-24-14-23(10-9-19(24)5-3-11-25(31,16-32)17-33)35-22-8-2-7-21(13-22)34-15-18-4-1-6-20(12-18)26(28,29)30/h1-2,4,6-10,12-14,32-33H,3,5,11,15-17,31H2
InChIKeyLTPNYTMLIMRBCX-UHFFFAOYSA-N
MW509.95 g/mol
LogP5.73
Rot. Bonds11

About 2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol

2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol (PubChem CID 10118339) has the molecular formula C26H27ClF3NO4 and a molecular weight of 509.95 g/mol. Its IUPAC name is 2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol
PubChem CID10118339
Molecular FormulaC26H27ClF3NO4
Molecular Weight509.95 g/mol
Exact Mass509.16
IUPAC Name2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol
SMILESNC(CO)(CO)CCCc1ccc(Oc2cccc(OCc3cccc(C(F)(F)F)c3)c2)cc1Cl
InChIInChI=1S/C26H27ClF3NO4/c27-24-14-23(10-9-19(24)5-3-11-25(31,16-32)17-33)35-22-8-2-7-21(13-22)34-15-18-4-1-6-20(12-18)26(28,29)30/h1-2,4,6-10,12-14,32-33H,3,5,11,15-17,31H2
InChIKeyLTPNYTMLIMRBCX-UHFFFAOYSA-N
XLogP5.73
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.95
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol with MolForge

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Related Compounds

2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]propyl]propane-1,3-diol
CID 10275107
4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine
CID 141197585
2-amino-2-[3-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]propyl]propane-1,3-diol
CID 11476479
2-amino-2-[3-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]propyl]butane-1,4-diol;hydrochloride
CID 23078200
(2R)-2-amino-5-[2-chloro-4-(3-propylphenoxy)phenyl]-2-methylpentan-1-ol;hydrochloride
CID 68588137
3-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-ol
CID 15059584
tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate
CID 59837309
2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene
CID 142698843
2-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]acetaldehyde
CID 86049649
3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide
CID 29016770
[3-amino-6-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-1,1-difluoro-2-hydroxy-3-(hydroxymethyl)hexoxy]-hydroxy-oxophosphanium
CID 162621590
1-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627887

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol (CID 10118339) is 2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol is NC(CO)(CO)CCCc1ccc(Oc2cccc(OCc3cccc(C(F)(F)F)c3)c2)cc1Cl.
What is the InChIKey of 2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol?
The InChIKey is LTPNYTMLIMRBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3NO4/c27-24-14-23(10-9-19(24)5-3-11-25(31,16-32)17-33)35-22-8-2-7-21(13-22)34-15-18-4-1-6-20(12-18)26(28,29)30/h1-2,4,6-10,12-14,32-33H,3,5,11,15-17,31H2.
What are the key properties of 2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol?
2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol has a molecular weight of 509.95 g/mol, XLogP of 5.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol is sourced from PubChem (CID 10118339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).