1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene

C12H14ClF3 — CID 90703757

IUPAC1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene
SMILESCC(CCCCl)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H14ClF3/c1-9(5-4-8-13)10-6-2-3-7-11(10)12(14,15)16/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyPIAKFDNVHRJYBX-UHFFFAOYSA-N
MW250.69 g/mol
LogP4.83
Rot. Bonds4

About 1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene

1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene (PubChem CID 90703757) has the molecular formula C12H14ClF3 and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene
PubChem CID90703757
Molecular FormulaC12H14ClF3
Molecular Weight250.69 g/mol
Exact Mass250.07
IUPAC Name1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene
SMILESCC(CCCCl)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H14ClF3/c1-9(5-4-8-13)10-6-2-3-7-11(10)12(14,15)16/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeyPIAKFDNVHRJYBX-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile
CID 66618713
5-chloropentan-2-ylbenzene
CID 524354
1-(1-bromoethyl)-2-(trifluoromethyl)benzene
CID 2775621
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472
4-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]pentan-1-amine
CID 63452516
1-[2-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 13034547
(1S)-3,3,3-trifluoro-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 103693880
1-[2-(trifluoromethyl)phenyl]decan-1-amine
CID 115831210
1-[2-(trifluoromethyl)phenyl]nonan-1-ol
CID 65148219
2-[2-(trifluoromethyl)phenyl]hexanoyl chloride
CID 58351069
5-methyl-3-[2-(trifluoromethyl)phenyl]hexan-1-ol
CID 112509156
(1S,2S)-1-amino-1-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 131376163

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene (CID 90703757) is 1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene is CC(CCCCl)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene?
The InChIKey is PIAKFDNVHRJYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3/c1-9(5-4-8-13)10-6-2-3-7-11(10)12(14,15)16/h2-3,6-7,9H,4-5,8H2,1H3.
What are the key properties of 1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene?
1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene has a molecular weight of 250.69 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentan-2-yl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 90703757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).