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

C12H16ClFO — CID 61084063

IUPAC1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene
SMILESCOc1ccc(C(Cl)C(C)(C)C)c(F)c1
InChIInChI=1S/C12H16ClFO/c1-12(2,3)11(13)9-6-5-8(15-4)7-10(9)14/h5-7,11H,1-4H3
InChIKeyXXSULGPLVQKZJC-UHFFFAOYSA-N
MW230.71 g/mol
LogP4.16
Rot. Bonds2

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

1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene (PubChem CID 61084063) has the molecular formula C12H16ClFO and a molecular weight of 230.71 g/mol. Its IUPAC name is 1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene
PubChem CID61084063
Molecular FormulaC12H16ClFO
Molecular Weight230.71 g/mol
Exact Mass230.09
IUPAC Name1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene
SMILESCOc1ccc(C(Cl)C(C)(C)C)c(F)c1
InChIInChI=1S/C12H16ClFO/c1-12(2,3)11(13)9-6-5-8(15-4)7-10(9)14/h5-7,11H,1-4H3
InChIKeyXXSULGPLVQKZJC-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 54.16
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-(2-fluoro-4-methoxyphenyl)-N,2,2-trimethylpropan-1-amine
CID 43561378
1-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene
CID 61083870
bis(2-fluoro-4-methoxyphenyl)methanol
CID 102884350
1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene
CID 61083473
2,2,2-trifluoro-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 43561288
1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine
CID 43561213
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]-2,5-dimethylthiophene
CID 102884472
(1R)-2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 130665860
1,3-dichloro-2-[chloro-(2-fluoro-4-methoxyphenyl)methyl]benzene
CID 63434136
(3R)-3-amino-3-(2-fluoro-4-methoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171246300
1-[chloro-(2,5-dimethylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 55197963
4-(2-fluoro-4-methoxyphenyl)pentan-2-amine
CID 83909628

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene?
The IUPAC name of 1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene (CID 61084063) is 1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene?
The canonical SMILES for 1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene is COc1ccc(C(Cl)C(C)(C)C)c(F)c1.
What is the InChIKey of 1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene?
The InChIKey is XXSULGPLVQKZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO/c1-12(2,3)11(13)9-6-5-8(15-4)7-10(9)14/h5-7,11H,1-4H3.
What are the key properties of 1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene?
1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene has a molecular weight of 230.71 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene is sourced from PubChem (CID 61084063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).