1-chloropentane;1-(trifluoromethoxy)propylbenzene

C15H22ClF3O — CID 174717014

IUPAC1-chloropentane;1-(trifluoromethoxy)propylbenzene
SMILESCCC(OC(F)(F)F)c1ccccc1.CCCCCCl
InChIInChI=1S/C10H11F3O.C5H11Cl/c1-2-9(14-10(11,12)13)8-6-4-3-5-7-8;1-2-3-4-5-6/h3-7,9H,2H2,1H3;2-5H2,1H3
InChIKeyKBTVGNOYFOYKSU-UHFFFAOYSA-N
MW310.79 g/mol
LogP6.09
Rot. Bonds6

About 1-chloropentane;1-(trifluoromethoxy)propylbenzene

1-chloropentane;1-(trifluoromethoxy)propylbenzene (PubChem CID 174717014) has the molecular formula C15H22ClF3O and a molecular weight of 310.79 g/mol. Its IUPAC name is 1-chloropentane;1-(trifluoromethoxy)propylbenzene.

Molecular Properties

Compound Name1-chloropentane;1-(trifluoromethoxy)propylbenzene
PubChem CID174717014
Molecular FormulaC15H22ClF3O
Molecular Weight310.79 g/mol
Exact Mass310.13
IUPAC Name1-chloropentane;1-(trifluoromethoxy)propylbenzene
SMILESCCC(OC(F)(F)F)c1ccccc1.CCCCCCl
InChIInChI=1S/C10H11F3O.C5H11Cl/c1-2-9(14-10(11,12)13)8-6-4-3-5-7-8;1-2-3-4-5-6/h3-7,9H,2H2,1H3;2-5H2,1H3
InChIKeyKBTVGNOYFOYKSU-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.79
LogP ≤ 56.09
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-(trifluoromethoxy)propylbenzene
CID 174717015
1-chloropentane;sulfane;trifluoromethoxybenzene
CID 174892257
1-chloropentane;phenylmethanediamine
CID 174896125
1-chloropentane;2,2,2-trifluoro-1-phenylethanesulfonamide
CID 174529281
1-pentoxypropylbenzene
CID 57033372
anisole;1-chloropentane
CID 174500344
1-chloropentane;trifluoromethylsulfanylmethylbenzene
CID 175332086
bromobenzene;1-chloropentane
CID 174314793
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
4-phenyl-4-(trifluoromethoxy)butanamide
CID 70113430
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
butyl-methyl-(1-phenylpropoxy)silane
CID 174707587

Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;1-(trifluoromethoxy)propylbenzene?
The IUPAC name of 1-chloropentane;1-(trifluoromethoxy)propylbenzene (CID 174717014) is 1-chloropentane;1-(trifluoromethoxy)propylbenzene.
What is the SMILES notation for 1-chloropentane;1-(trifluoromethoxy)propylbenzene?
The canonical SMILES for 1-chloropentane;1-(trifluoromethoxy)propylbenzene is CCC(OC(F)(F)F)c1ccccc1.CCCCCCl.
What is the InChIKey of 1-chloropentane;1-(trifluoromethoxy)propylbenzene?
The InChIKey is KBTVGNOYFOYKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O.C5H11Cl/c1-2-9(14-10(11,12)13)8-6-4-3-5-7-8;1-2-3-4-5-6/h3-7,9H,2H2,1H3;2-5H2,1H3.
What are the key properties of 1-chloropentane;1-(trifluoromethoxy)propylbenzene?
1-chloropentane;1-(trifluoromethoxy)propylbenzene has a molecular weight of 310.79 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;1-(trifluoromethoxy)propylbenzene is sourced from PubChem (CID 174717014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).