2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine

C30H26Cl2F6N2O2 — CID 86666229

IUPAC2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine
SMILESNCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1.NCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/2C15H13ClF3NO/c2*16-14-6-5-12(9-13(14)15(17,18)19)21-11-3-1-10(2-4-11)7-8-20/h2*1-6,9H,7-8,20H2
InChIKeyQAAASIGOGPWACN-UHFFFAOYSA-N
MW631.44 g/mol
LogP9.30
Rot. Bonds8

About 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine

2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine (PubChem CID 86666229) has the molecular formula C30H26Cl2F6N2O2 and a molecular weight of 631.44 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine
PubChem CID86666229
Molecular FormulaC30H26Cl2F6N2O2
Molecular Weight631.44 g/mol
Exact Mass630.13
IUPAC Name2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine
SMILESNCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1.NCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/2C15H13ClF3NO/c2*16-14-6-5-12(9-13(14)15(17,18)19)21-11-3-1-10(2-4-11)7-8-20/h2*1-6,9H,7-8,20H2
InChIKeyQAAASIGOGPWACN-UHFFFAOYSA-N
XLogP9.30
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.44
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanol
CID 66825529
4-[4-(bromomethyl)phenoxy]-1-chloro-2-(trifluoromethyl)benzene
CID 67775976
1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
CID 67776010
3-[4-chloro-3-(trifluoromethyl)phenoxy]propan-1-amine
CID 83409125
2-[4-chloro-3-(trifluoromethyl)phenoxy]ethanamine;hydrochloride
CID 168679987
tert-butyl N-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethyl]-N-methylcarbamate
CID 67775169
[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenyl]methanol
CID 122695284
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane
CID 145108455
1-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylamino]pyrimidin-4-one
CID 118481107
2-[4-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanamine
CID 106796783
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2-propylphenyl]ethanol
CID 162591563
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-1-ethylpyridin-2-one
CID 67966666

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine (CID 86666229) is 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine is NCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1.NCCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine?
The InChIKey is QAAASIGOGPWACN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13ClF3NO/c2*16-14-6-5-12(9-13(14)15(17,18)19)21-11-3-1-10(2-4-11)7-8-20/h2*1-6,9H,7-8,20H2.
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine?
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine has a molecular weight of 631.44 g/mol, XLogP of 9.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethanamine is sourced from PubChem (CID 86666229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).