4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline

C25H22F3NO — CID 141079399

IUPAC4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline
SMILESNc1ccc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)cc1
InChIInChI=1S/C25H22F3NO/c26-25(27,28)19-11-14-24(30-16-17-5-2-1-3-6-17)23(15-19)22-8-4-7-21(22)18-9-12-20(29)13-10-18/h1-3,5-6,9-15H,4,7-8,16,29H2
InChIKeyDWNPIRINVUACFT-UHFFFAOYSA-N
MW409.45 g/mol
LogP6.96
Rot. Bonds5

About 4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline

4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline (PubChem CID 141079399) has the molecular formula C25H22F3NO and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline.

Molecular Properties

Compound Name4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline
PubChem CID141079399
Molecular FormulaC25H22F3NO
Molecular Weight409.45 g/mol
Exact Mass409.17
IUPAC Name4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline
SMILESNc1ccc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)cc1
InChIInChI=1S/C25H22F3NO/c26-25(27,28)19-11-14-24(30-16-17-5-2-1-3-6-17)23(15-19)22-8-4-7-21(22)18-9-12-20(29)13-10-18/h1-3,5-6,9-15H,4,7-8,16,29H2
InChIKeyDWNPIRINVUACFT-UHFFFAOYSA-N
XLogP6.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(methanesulfinamido)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
CID 142815813
6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
CID 11362994
6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 87627432
5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid
CID 21112963
ethyl 4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoate;4-[2-(2-phenylmethoxyphenyl)cyclopenten-1-yl]benzoic acid
CID 158738327
[2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]methanamine
CID 172650045
ethyl 3-acetamido-5-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoate
CID 58887631
3-[2-(5-bromo-2-phenylmethoxyphenyl)cyclopenten-1-yl]-5-methylbenzoic acid
CID 91053902
6-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid
CID 11420125
2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene
CID 22661941
6-[2-[2-[(4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]-3-methylpyridine-2-carboxylic acid
CID 68931165
6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 11775463

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline?
The IUPAC name of 4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline (CID 141079399) is 4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline.
What is the SMILES notation for 4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline?
The canonical SMILES for 4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline is Nc1ccc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)cc1.
What is the InChIKey of 4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline?
The InChIKey is DWNPIRINVUACFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO/c26-25(27,28)19-11-14-24(30-16-17-5-2-1-3-6-17)23(15-19)22-8-4-7-21(22)18-9-12-20(29)13-10-18/h1-3,5-6,9-15H,4,7-8,16,29H2.
What are the key properties of 4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline?
4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline has a molecular weight of 409.45 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline is sourced from PubChem (CID 141079399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).