4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine

C21H26F3NO — CID 68629743

IUPAC4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine
SMILESCCC(N)C(c1cc(C(F)(F)F)ccc1-c1ccccc1OC)C(C)C
InChIInChI=1S/C21H26F3NO/c1-5-18(25)20(13(2)3)17-12-14(21(22,23)24)10-11-15(17)16-8-6-7-9-19(16)26-4/h6-13,18,20H,5,25H2,1-4H3
InChIKeyLMSSSJVAPYIEJN-UHFFFAOYSA-N
MW365.44 g/mol
LogP5.86
Rot. Bonds6

About 4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine

4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine (PubChem CID 68629743) has the molecular formula C21H26F3NO and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine.

Molecular Properties

Compound Name4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine
PubChem CID68629743
Molecular FormulaC21H26F3NO
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine
SMILESCCC(N)C(c1cc(C(F)(F)F)ccc1-c1ccccc1OC)C(C)C
InChIInChI=1S/C21H26F3NO/c1-5-18(25)20(13(2)3)17-12-14(21(22,23)24)10-11-15(17)16-8-6-7-9-19(16)26-4/h6-13,18,20H,5,25H2,1-4H3
InChIKeyLMSSSJVAPYIEJN-UHFFFAOYSA-N
XLogP5.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.44
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-3-methylbutane-1-sulfonamide
CID 68932963
2-amino-2-[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]ethanol
CID 69337909
1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 167530945
N-ethyl-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 141371737
2-[2-(2-methoxyphenyl)-4-(trifluoromethyl)phenyl]acetonitrile
CID 172650232
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171266308
1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 167530944
(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine
CID 96710105
2-[2-[2-methoxy-4-(trifluoromethyl)phenyl]butyl]propane-1,3-diamine
CID 83921384
2-(difluoromethyl)-1-methoxy-4-(trifluoromethyl)benzene
CID 46311740
2-amino-5-[2-ethoxy-5-(trifluoromethyl)phenyl]hexan-3-ol
CID 83921250
4-[2-methoxy-5-(trifluoromethyl)phenyl]pentan-1-amine
CID 83921087

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine?
The IUPAC name of 4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine (CID 68629743) is 4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine.
What is the SMILES notation for 4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine?
The canonical SMILES for 4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine is CCC(N)C(c1cc(C(F)(F)F)ccc1-c1ccccc1OC)C(C)C.
What is the InChIKey of 4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine?
The InChIKey is LMSSSJVAPYIEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO/c1-5-18(25)20(13(2)3)17-12-14(21(22,23)24)10-11-15(17)16-8-6-7-9-19(16)26-4/h6-13,18,20H,5,25H2,1-4H3.
What are the key properties of 4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine?
4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine has a molecular weight of 365.44 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]-5-methylhexan-3-amine is sourced from PubChem (CID 68629743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).