1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene

C17H21F3 — CID 69484399

IUPAC1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene
SMILESCCCCCC1=C(c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C17H21F3/c1-2-3-4-6-13-7-5-8-16(13)14-9-11-15(12-10-14)17(18,19)20/h9-12H,2-8H2,1H3
InChIKeyBNMYHBFHRBUVLQ-UHFFFAOYSA-N
MW282.35 g/mol
LogP6.22
Rot. Bonds5

About 1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene

1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene (PubChem CID 69484399) has the molecular formula C17H21F3 and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene
PubChem CID69484399
Molecular FormulaC17H21F3
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene
SMILESCCCCCC1=C(c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C17H21F3/c1-2-3-4-6-13-7-5-8-16(13)14-9-11-15(12-10-14)17(18,19)20/h9-12H,2-8H2,1H3
InChIKeyBNMYHBFHRBUVLQ-UHFFFAOYSA-N
XLogP6.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.35
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene (CID 69484399) is 1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene is CCCCCC1=C(c2ccc(C(F)(F)F)cc2)CCC1.
What is the InChIKey of 1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene?
The InChIKey is BNMYHBFHRBUVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3/c1-2-3-4-6-13-7-5-8-16(13)14-9-11-15(12-10-14)17(18,19)20/h9-12H,2-8H2,1H3.
What are the key properties of 1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene?
1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene has a molecular weight of 282.35 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pentylcyclopenten-1-yl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 69484399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).