3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran

C14H12ClF3O — CID 63543202

IUPAC3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran
SMILESCc1occc1C(Cl)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12ClF3O/c1-9-12(6-7-19-9)13(15)8-10-2-4-11(5-3-10)14(16,17)18/h2-7,13H,8H2,1H3
InChIKeyAJIFBGHOIPEUMX-UHFFFAOYSA-N
MW288.70 g/mol
LogP5.13
Rot. Bonds3

About 3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran

3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran (PubChem CID 63543202) has the molecular formula C14H12ClF3O and a molecular weight of 288.70 g/mol. Its IUPAC name is 3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran.

Molecular Properties

Compound Name3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran
PubChem CID63543202
Molecular FormulaC14H12ClF3O
Molecular Weight288.70 g/mol
Exact Mass288.05
IUPAC Name3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran
SMILESCc1occc1C(Cl)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12ClF3O/c1-9-12(6-7-19-9)13(15)8-10-2-4-11(5-3-10)14(16,17)18/h2-7,13H,8H2,1H3
InChIKeyAJIFBGHOIPEUMX-UHFFFAOYSA-N
XLogP5.13
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.70
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[1-chloro-2-(4-nitrophenyl)ethyl]-2-methylfuran
CID 63016083
1-[2-chloro-2-(2-fluorophenyl)ethyl]-4-(trifluoromethyl)benzene
CID 63543380
1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-3-methylbenzene
CID 81480727
1-[1-chloro-2-(4-methylphenyl)ethyl]-2-(trifluoromethyl)benzene
CID 63544064
1-[2-chloro-2-(4-ethylphenyl)ethyl]-4-(trifluoromethyl)benzene
CID 63431717
N-[(2-methylfuran-3-yl)-[2-methyl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 102755153
4-bromo-2-chloro-1-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 63543034
2-bromo-5-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-3-methylthiophene
CID 79996948
1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene
CID 63472261
1-[1-chloro-2-(4-fluorophenyl)ethyl]-2-(trifluoromethyl)benzene
CID 63542822
[2-(4-ethylphenyl)-1-(2-methylfuran-3-yl)ethyl]hydrazine
CID 105268909
2-bromo-5-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene
CID 63435106

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran?
The IUPAC name of 3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran (CID 63543202) is 3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran.
What is the SMILES notation for 3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran?
The canonical SMILES for 3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran is Cc1occc1C(Cl)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran?
The InChIKey is AJIFBGHOIPEUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3O/c1-9-12(6-7-19-9)13(15)8-10-2-4-11(5-3-10)14(16,17)18/h2-7,13H,8H2,1H3.
What are the key properties of 3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran?
3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran has a molecular weight of 288.70 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran is sourced from PubChem (CID 63543202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).