[3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine

C30H28F4N2O2 — CID 143935138

IUPAC[3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine
SMILESCC(C)(F)c1ccc(CN)cc1Oc1ccc(-c2ccc(Oc3cc(CN)ccc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H28F4N2O2/c1-29(2,31)25-13-3-19(17-35)15-27(25)37-23-9-5-21(6-10-23)22-7-11-24(12-8-22)38-28-16-20(18-36)4-14-26(28)30(32,33)34/h3-16H,17-18,35-36H2,1-2H3
InChIKeyCOJLHHBXFJUJFG-UHFFFAOYSA-N
MW524.56 g/mol
LogP8.08
Rot. Bonds8

About [3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine

[3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine (PubChem CID 143935138) has the molecular formula C30H28F4N2O2 and a molecular weight of 524.56 g/mol. Its IUPAC name is [3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine
PubChem CID143935138
Molecular FormulaC30H28F4N2O2
Molecular Weight524.56 g/mol
Exact Mass524.21
IUPAC Name[3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine
SMILESCC(C)(F)c1ccc(CN)cc1Oc1ccc(-c2ccc(Oc3cc(CN)ccc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H28F4N2O2/c1-29(2,31)25-13-3-19(17-35)15-27(25)37-23-9-5-21(6-10-23)22-7-11-24(12-8-22)38-28-16-20(18-36)4-14-26(28)30(32,33)34/h3-16H,17-18,35-36H2,1-2H3
InChIKeyCOJLHHBXFJUJFG-UHFFFAOYSA-N
XLogP8.08
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine?
The IUPAC name of [3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine (CID 143935138) is [3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine.
What is the SMILES notation for [3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine?
The canonical SMILES for [3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine is CC(C)(F)c1ccc(CN)cc1Oc1ccc(-c2ccc(Oc3cc(CN)ccc3C(F)(F)F)cc2)cc1.
What is the InChIKey of [3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine?
The InChIKey is COJLHHBXFJUJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N2O2/c1-29(2,31)25-13-3-19(17-35)15-27(25)37-23-9-5-21(6-10-23)22-7-11-24(12-8-22)38-28-16-20(18-36)4-14-26(28)30(32,33)34/h3-16H,17-18,35-36H2,1-2H3.
What are the key properties of [3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine?
[3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine has a molecular weight of 524.56 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-[5-(aminomethyl)-2-(trifluoromethyl)phenoxy]phenyl]phenoxy]-4-(2-fluoropropan-2-yl)phenyl]methanamine is sourced from PubChem (CID 143935138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).