2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid

C19H20F3NO3 — CID 151846950

IUPAC2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid
SMILESO=C(O)C=C1C=CC=C(OCCCNCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H20F3NO3/c20-19(21,22)16-6-1-5-15(10-16)13-23-8-3-9-26-17-7-2-4-14(11-17)12-18(24)25/h1-2,4-7,10,12,23H,3,8-9,11,13H2,(H,24,25)
InChIKeySHVWITQBINZOHG-UHFFFAOYSA-N
MW367.37 g/mol
LogP4.06
Rot. Bonds8

About 2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid

2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid (PubChem CID 151846950) has the molecular formula C19H20F3NO3 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid
PubChem CID151846950
Molecular FormulaC19H20F3NO3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid
SMILESO=C(O)C=C1C=CC=C(OCCCNCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H20F3NO3/c20-19(21,22)16-6-1-5-15(10-16)13-23-8-3-9-26-17-7-2-4-14(11-17)12-18(24)25/h1-2,4-7,10,12,23H,3,8-9,11,13H2,(H,24,25)
InChIKeySHVWITQBINZOHG-UHFFFAOYSA-N
XLogP4.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 28673176
3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 43090002
hydroxy-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]carbamic acid
CID 87514540
N-benzyl-4-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 18176646
N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid
CID 16614040
5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 62227696
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
N-(2-methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 115592418
5-(3-fluoro-5-methylphenoxy)-N-[2-oxo-3-[3-[[3-(trifluoromethyl)phenyl]methylamino]propylamino]propyl]pentanamide
CID 142195606
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
1-[3-(2-phenylethoxy)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60543843

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid?
The IUPAC name of 2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid (CID 151846950) is 2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid.
What is the SMILES notation for 2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid?
The canonical SMILES for 2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid is O=C(O)C=C1C=CC=C(OCCCNCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid?
The InChIKey is SHVWITQBINZOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3/c20-19(21,22)16-6-1-5-15(10-16)13-23-8-3-9-26-17-7-2-4-14(11-17)12-18(24)25/h1-2,4-7,10,12,23H,3,8-9,11,13H2,(H,24,25).
What are the key properties of 2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid?
2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid has a molecular weight of 367.37 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[[3-(trifluoromethyl)phenyl]methylamino]propoxy]cyclohexa-2,4-dien-1-ylidene]acetic acid is sourced from PubChem (CID 151846950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).