[2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone

C16H18F3NO — CID 106652173

IUPAC[2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone
SMILESNc1ccc(C(F)(F)F)cc1C(=O)/C1=C/CCCCCC1
InChIInChI=1S/C16H18F3NO/c17-16(18,19)12-8-9-14(20)13(10-12)15(21)11-6-4-2-1-3-5-7-11/h6,8-10H,1-5,7,20H2/b11-6+
InChIKeyGSNDMSZWHOEAED-IZZDOVSWSA-N
MW297.32 g/mol
LogP4.75
Rot. Bonds2

About [2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone

[2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone (PubChem CID 106652173) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is [2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone
PubChem CID106652173
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name[2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone
SMILESNc1ccc(C(F)(F)F)cc1C(=O)/C1=C/CCCCCC1
InChIInChI=1S/C16H18F3NO/c17-16(18,19)12-8-9-14(20)13(10-12)15(21)11-6-4-2-1-3-5-7-11/h6,8-10H,1-5,7,20H2/b11-6+
InChIKeyGSNDMSZWHOEAED-IZZDOVSWSA-N
XLogP4.75
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1E)-cycloocten-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 106652070
(4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone
CID 106655438
(3-amino-2,6-difluorophenyl)-(cyclohepten-1-yl)methanone
CID 79768522
[(1E)-cycloocten-1-yl]-(2-methylphenyl)methanone
CID 106651753
(2-bromo-5-methylphenyl)-[(1E)-cycloocten-1-yl]methanone
CID 106655776
[2-amino-5-(trifluoromethyl)phenyl]-(4-chloro-2-fluorophenyl)methanone
CID 115911534
(2-aminophenyl)-[2-hydroxy-5-(trifluoromethyl)phenyl]methanone
CID 95420268
[2-bromo-5-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanone
CID 115798018
[2-amino-5-(trifluoromethyl)phenyl]-(4-fluoro-3-methylphenyl)methanone
CID 115911568
1-[2-amino-5-(trifluoromethyl)phenyl]-2-phenylethanone
CID 112556286
cyclohexen-1-yl-(2,4,5-trimethylphenyl)methanone
CID 103449982
[(1E)-cycloocten-1-yl]-(3,5-difluorophenyl)methanone
CID 106651781

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone?
The IUPAC name of [2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone (CID 106652173) is [2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone.
What is the SMILES notation for [2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone?
The canonical SMILES for [2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone is Nc1ccc(C(F)(F)F)cc1C(=O)/C1=C/CCCCCC1.
What is the InChIKey of [2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone?
The InChIKey is GSNDMSZWHOEAED-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H18F3NO/c17-16(18,19)12-8-9-14(20)13(10-12)15(21)11-6-4-2-1-3-5-7-11/h6,8-10H,1-5,7,20H2/b11-6+.
What are the key properties of [2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone?
[2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone has a molecular weight of 297.32 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-(trifluoromethyl)phenyl]-[(1E)-cycloocten-1-yl]methanone is sourced from PubChem (CID 106652173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).