3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid

C25H23F6NO3 — CID 162022278

IUPAC3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCOc1cccc(NCCc2ccc(C(F)(F)F)cc2)c1.O=C(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO.C9H7F3O2/c1-21-15-4-2-3-14(11-15)20-10-9-12-5-7-13(8-6-12)16(17,18)19;10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h2-8,11,20H,9-10H2,1H3;1-4H,5H2,(H,13,14)
InChIKeyYUXATICPLVICPE-UHFFFAOYSA-N
MW499.45 g/mol
LogP6.70
Rot. Bonds7

About 3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid

3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 162022278) has the molecular formula C25H23F6NO3 and a molecular weight of 499.45 g/mol. Its IUPAC name is 3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID162022278
Molecular FormulaC25H23F6NO3
Molecular Weight499.45 g/mol
Exact Mass499.16
IUPAC Name3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCOc1cccc(NCCc2ccc(C(F)(F)F)cc2)c1.O=C(O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16F3NO.C9H7F3O2/c1-21-15-4-2-3-14(11-15)20-10-9-12-5-7-13(8-6-12)16(17,18)19;10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h2-8,11,20H,9-10H2,1H3;1-4H,5H2,(H,13,14)
InChIKeyYUXATICPLVICPE-UHFFFAOYSA-N
XLogP6.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.45
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)aniline
CID 63535943
N-[2-(4-fluorophenyl)ethyl]-3-(3-methoxyanilino)propanamide
CID 109025014
N-[2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxyaniline
CID 54802782
2-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]acetic acid
CID 69449790
N'-(3-methoxyphenyl)-N-(2-phenylethyl)ethane-1,2-diamine
CID 54806868
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
N-(3-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 109192832
N'-(3-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806261
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methoxyanilino)propanamide
CID 109039562
N-[3-(4-methoxyphenyl)propyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56552526
N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 2162417
N-[2-(4-methoxyphenyl)ethyl]-3-(3-phenylpropoxy)aniline
CID 54801882

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid (CID 162022278) is 3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid is COc1cccc(NCCc2ccc(C(F)(F)F)cc2)c1.O=C(O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is YUXATICPLVICPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO.C9H7F3O2/c1-21-15-4-2-3-14(11-15)20-10-9-12-5-7-13(8-6-12)16(17,18)19;10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h2-8,11,20H,9-10H2,1H3;1-4H,5H2,(H,13,14).
What are the key properties of 3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid?
3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 499.45 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]aniline;2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 162022278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).