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

C16H22ClF3O — CID 63534406

IUPAC4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
SMILESCCCCCCCCOc1ccc(CCl)cc1C(F)(F)F
InChIInChI=1S/C16H22ClF3O/c1-2-3-4-5-6-7-10-21-15-9-8-13(12-17)11-14(15)16(18,19)20/h8-9,11H,2-7,10,12H2,1H3
InChIKeyCZZRKKQZWLRLQK-UHFFFAOYSA-N
MW322.80 g/mol
LogP6.18
Rot. Bonds9

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

4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene (PubChem CID 63534406) has the molecular formula C16H22ClF3O and a molecular weight of 322.80 g/mol. Its IUPAC name is 4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
PubChem CID63534406
Molecular FormulaC16H22ClF3O
Molecular Weight322.80 g/mol
Exact Mass322.13
IUPAC Name4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
SMILESCCCCCCCCOc1ccc(CCl)cc1C(F)(F)F
InChIInChI=1S/C16H22ClF3O/c1-2-3-4-5-6-7-10-21-15-9-8-13(12-17)11-14(15)16(18,19)20/h8-9,11H,2-7,10,12H2,1H3
InChIKeyCZZRKKQZWLRLQK-UHFFFAOYSA-N
XLogP6.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.80
LogP ≤ 56.18
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-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
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
4-(chloromethyl)-2-ethoxy-1-heptoxybenzene
CID 43129653
(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
CID 154553827
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 143869125
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 55205104
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979
4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene
CID 66596590

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene (CID 63534406) is 4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene is CCCCCCCCOc1ccc(CCl)cc1C(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene?
The InChIKey is CZZRKKQZWLRLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF3O/c1-2-3-4-5-6-7-10-21-15-9-8-13(12-17)11-14(15)16(18,19)20/h8-9,11H,2-7,10,12H2,1H3.
What are the key properties of 4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene?
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene has a molecular weight of 322.80 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene is sourced from PubChem (CID 63534406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).