1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene

C13H16ClF3O — CID 114198195

IUPAC1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene
SMILESCOCCCC(Cl)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16ClF3O/c1-18-8-2-3-12(14)9-10-4-6-11(7-5-10)13(15,16)17/h4-7,12H,2-3,8-9H2,1H3
InChIKeyWERBRKKLJHTGIO-UHFFFAOYSA-N
MW280.72 g/mol
LogP4.28
Rot. Bonds6

About 1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene

1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene (PubChem CID 114198195) has the molecular formula C13H16ClF3O and a molecular weight of 280.72 g/mol. Its IUPAC name is 1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene
PubChem CID114198195
Molecular FormulaC13H16ClF3O
Molecular Weight280.72 g/mol
Exact Mass280.08
IUPAC Name1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene
SMILESCOCCCC(Cl)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H16ClF3O/c1-18-8-2-3-12(14)9-10-4-6-11(7-5-10)13(15,16)17/h4-7,12H,2-3,8-9H2,1H3
InChIKeyWERBRKKLJHTGIO-UHFFFAOYSA-N
XLogP4.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Chloroethyl)-4-(trifluoromethyl)benzene
CID 23075313
1-(2-Methoxyethyl)-4-(trifluoromethyl)benzene
CID 71122449
(1-Chloro-3-methoxypropyl)benzene
CID 592345
Methoxymethylbenzyl chloride
CID 14269118
3-(4-(Chloromethyl)phenyl)-3-fluorooxetane
CID 154577102
1-(1-Chloro-2,2,2-trifluoroethyl)-4-methylbenzene
CID 244753
1-(1-Chloro-2,2,3,3,3-pentafluoropropyl)-4-methylbenzene
CID 61086137
(2S,3R)-2,3-dichloro-3-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 101797032
1-(8-Chlorooctan-2-yl)-4-(trifluoromethyl)benzene
CID 134902382
(R)-7-chloro-3-fluoro-3-phenylheptan-1-ol
CID 138375703
2-Fluoro-4-(3-methoxypropyl)-1-propan-2-ylbenzene
CID 138976765
2-Fluoro-1-(3-methoxypropyl)-4-propan-2-ylbenzene
CID 138976915

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene (CID 114198195) is 1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene is COCCCC(Cl)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene?
The InChIKey is WERBRKKLJHTGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3O/c1-18-8-2-3-12(14)9-10-4-6-11(7-5-10)13(15,16)17/h4-7,12H,2-3,8-9H2,1H3.
What are the key properties of 1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene?
1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene has a molecular weight of 280.72 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 114198195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).