2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol

C20H22F3NO2 — CID 71277007

IUPAC2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol
SMILESCOc1cc(CC[C@@H](C)N2Cc3ccc(C(F)(F)F)cc3C2)ccc1O
InChIInChI=1S/C20H22F3NO2/c1-13(3-4-14-5-8-18(25)19(9-14)26-2)24-11-15-6-7-17(20(21,22)23)10-16(15)12-24/h5-10,13,25H,3-4,11-12H2,1-2H3/t13-/m1/s1
InChIKeyPAMRCPLHRDFSTB-CYBMUJFWSA-N
MW365.40 g/mol
LogP4.76
Rot. Bonds5

About 2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol

2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol (PubChem CID 71277007) has the molecular formula C20H22F3NO2 and a molecular weight of 365.40 g/mol. Its IUPAC name is 2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol
PubChem CID71277007
Molecular FormulaC20H22F3NO2
Molecular Weight365.40 g/mol
Exact Mass365.16
IUPAC Name2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol
SMILESCOc1cc(CC[C@@H](C)N2Cc3ccc(C(F)(F)F)cc3C2)ccc1O
InChIInChI=1S/C20H22F3NO2/c1-13(3-4-14-5-8-18(25)19(9-14)26-2)24-11-15-6-7-17(20(21,22)23)10-16(15)12-24/h5-10,13,25H,3-4,11-12H2,1-2H3/t13-/m1/s1
InChIKeyPAMRCPLHRDFSTB-CYBMUJFWSA-N
XLogP4.76
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol?
The IUPAC name of 2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol (CID 71277007) is 2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol.
What is the SMILES notation for 2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol?
The canonical SMILES for 2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol is COc1cc(CC[C@@H](C)N2Cc3ccc(C(F)(F)F)cc3C2)ccc1O.
What is the InChIKey of 2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol?
The InChIKey is PAMRCPLHRDFSTB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22F3NO2/c1-13(3-4-14-5-8-18(25)19(9-14)26-2)24-11-15-6-7-17(20(21,22)23)10-16(15)12-24/h5-10,13,25H,3-4,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol?
2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol has a molecular weight of 365.40 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(3R)-3-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]butyl]phenol is sourced from PubChem (CID 71277007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).