4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene

C13H16ClF3O — CID 55224005

IUPAC4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
SMILESCCCCCOc1ccc(CCl)cc1C(F)(F)F
InChIInChI=1S/C13H16ClF3O/c1-2-3-4-7-18-12-6-5-10(9-14)8-11(12)13(15,16)17/h5-6,8H,2-4,7,9H2,1H3
InChIKeyBQJQRVMQMRDUGS-UHFFFAOYSA-N
MW280.72 g/mol
LogP5.01
Rot. Bonds6

About 4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene

4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene (PubChem CID 55224005) has the molecular formula C13H16ClF3O and a molecular weight of 280.72 g/mol. Its IUPAC name is 4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
PubChem CID55224005
Molecular FormulaC13H16ClF3O
Molecular Weight280.72 g/mol
Exact Mass280.08
IUPAC Name4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
SMILESCCCCCOc1ccc(CCl)cc1C(F)(F)F
InChIInChI=1S/C13H16ClF3O/c1-2-3-4-7-18-12-6-5-10(9-14)8-11(12)13(15,16)17/h5-6,8H,2-4,7,9H2,1H3
InChIKeyBQJQRVMQMRDUGS-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.72
LogP ≤ 55.01
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

4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
4-(chloromethyl)-1-propoxy-2-(trifluoromethyl)benzene
CID 63320761
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
4-(chloromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)benzene
CID 115942949
1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320382
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 55205104
(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
CID 154553827
4-(chloromethyl)-2-ethoxy-1-heptoxybenzene
CID 43129653
4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene
CID 66596590
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 143869125
4-pentoxy-3-(trifluoromethyl)benzaldehyde
CID 55218912

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene (CID 55224005) is 4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene is CCCCCOc1ccc(CCl)cc1C(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene?
The InChIKey is BQJQRVMQMRDUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3O/c1-2-3-4-7-18-12-6-5-10(9-14)8-11(12)13(15,16)17/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of 4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene?
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene has a molecular weight of 280.72 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene is sourced from PubChem (CID 55224005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).