1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene

C15H20ClF3 — CID 134902382

IUPAC1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene
SMILESCC(CCCCCCCl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20ClF3/c1-12(6-4-2-3-5-11-16)13-7-9-14(10-8-13)15(17,18)19/h7-10,12H,2-6,11H2,1H3
InChIKeySEDXMKYLEIDNML-UHFFFAOYSA-N
MW292.77 g/mol
LogP6.00
Rot. Bonds7

About 1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene

1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene (PubChem CID 134902382) has the molecular formula C15H20ClF3 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene
PubChem CID134902382
Molecular FormulaC15H20ClF3
Molecular Weight292.77 g/mol
Exact Mass292.12
IUPAC Name1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene
SMILESCC(CCCCCCCl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20ClF3/c1-12(6-4-2-3-5-11-16)13-7-9-14(10-8-13)15(17,18)19/h7-10,12H,2-6,11H2,1H3
InChIKeySEDXMKYLEIDNML-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.77
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene (CID 134902382) is 1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene is CC(CCCCCCCl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene?
The InChIKey is SEDXMKYLEIDNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3/c1-12(6-4-2-3-5-11-16)13-7-9-14(10-8-13)15(17,18)19/h7-10,12H,2-6,11H2,1H3.
What are the key properties of 1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene?
1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene has a molecular weight of 292.77 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chlorooctan-2-yl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 134902382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).