4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene

C9H7ClF4O — CID 61085047

IUPAC4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(C(Cl)C(F)(F)F)cc1F
InChIInChI=1S/C9H7ClF4O/c1-15-7-3-2-5(4-6(7)11)8(10)9(12,13)14/h2-4,8H,1H3
InChIKeyZNXLNDGFZXQASC-UHFFFAOYSA-N
MW242.60 g/mol
LogP3.68
Rot. Bonds2

About 4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene

4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene (PubChem CID 61085047) has the molecular formula C9H7ClF4O and a molecular weight of 242.60 g/mol. Its IUPAC name is 4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene
PubChem CID61085047
Molecular FormulaC9H7ClF4O
Molecular Weight242.60 g/mol
Exact Mass242.01
IUPAC Name4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(C(Cl)C(F)(F)F)cc1F
InChIInChI=1S/C9H7ClF4O/c1-15-7-3-2-5(4-6(7)11)8(10)9(12,13)14/h2-4,8H,1H3
InChIKeyZNXLNDGFZXQASC-UHFFFAOYSA-N
XLogP3.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.60
LogP ≤ 53.68
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

4-(dichloromethyl)-2-fluoro-1-methoxybenzene
CID 150361147
1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 43474173
4-[chloro-(4-iodophenyl)methyl]-2-fluoro-1-methoxybenzene
CID 63434160
2-chloro-4-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-1-fluorobenzene
CID 82879437
4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene
CID 61083454
2-fluoro-1-methoxy-4-(4,4,4-trifluorobutan-2-yl)benzene
CID 174252314
[2-chloro-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]hydrazine
CID 105265555
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
2-(1-chloro-2,2,2-trifluoroethyl)-4-fluoro-1-methoxybenzene
CID 61086434
(1R)-1-(3-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171246839
(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 97052813

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene?
The IUPAC name of 4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene (CID 61085047) is 4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene.
What is the SMILES notation for 4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene?
The canonical SMILES for 4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene is COc1ccc(C(Cl)C(F)(F)F)cc1F.
What is the InChIKey of 4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene?
The InChIKey is ZNXLNDGFZXQASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF4O/c1-15-7-3-2-5(4-6(7)11)8(10)9(12,13)14/h2-4,8H,1H3.
What are the key properties of 4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene?
4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene has a molecular weight of 242.60 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene is sourced from PubChem (CID 61085047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).