1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene

C10H9ClF4O — CID 61083870

IUPAC1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene
SMILESCOc1ccc(C(Cl)CC(F)(F)F)c(F)c1
InChIInChI=1S/C10H9ClF4O/c1-16-6-2-3-7(9(12)4-6)8(11)5-10(13,14)15/h2-4,8H,5H2,1H3
InChIKeyOZAOZVPWYHNQFL-UHFFFAOYSA-N
MW256.63 g/mol
LogP4.07
Rot. Bonds3

About 1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene

1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene (PubChem CID 61083870) has the molecular formula C10H9ClF4O and a molecular weight of 256.63 g/mol. Its IUPAC name is 1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene
PubChem CID61083870
Molecular FormulaC10H9ClF4O
Molecular Weight256.63 g/mol
Exact Mass256.03
IUPAC Name1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene
SMILESCOc1ccc(C(Cl)CC(F)(F)F)c(F)c1
InChIInChI=1S/C10H9ClF4O/c1-16-6-2-3-7(9(12)4-6)8(11)5-10(13,14)15/h2-4,8H,5H2,1H3
InChIKeyOZAOZVPWYHNQFL-UHFFFAOYSA-N
XLogP4.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.63
LogP ≤ 54.07
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

1-(1-chloro-3,3,3-trifluoropropyl)-2,4-dimethoxybenzene
CID 61085585
1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene
CID 61083473
3,3,3-trifluoro-1-(2-fluoro-4-methoxyphenyl)-N-methylpropan-1-amine
CID 43561384
1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene
CID 61084063
1-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 61084057
2,2,2-trifluoro-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 43561288
1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine
CID 43561213
1-chloro-2-[2-chloro-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63434219
bis(2-fluoro-4-methoxyphenyl)methanol
CID 102884350
2,2,3,3,3-pentafluoro-1-(2-fluoro-4-methoxyphenyl)propan-1-ol
CID 61081494
(1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
CID 171219591
2-amino-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 55272766

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene?
The IUPAC name of 1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene (CID 61083870) is 1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene?
The canonical SMILES for 1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene is COc1ccc(C(Cl)CC(F)(F)F)c(F)c1.
What is the InChIKey of 1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene?
The InChIKey is OZAOZVPWYHNQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF4O/c1-16-6-2-3-7(9(12)4-6)8(11)5-10(13,14)15/h2-4,8H,5H2,1H3.
What are the key properties of 1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene?
1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene has a molecular weight of 256.63 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene is sourced from PubChem (CID 61083870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).