1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene

C12H16ClFO — CID 61083473

IUPAC1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene
SMILESCOc1ccc(C(Cl)CC(C)C)c(F)c1
InChIInChI=1S/C12H16ClFO/c1-8(2)6-11(13)10-5-4-9(15-3)7-12(10)14/h4-5,7-8,11H,6H2,1-3H3
InChIKeyQYQXWFHTZCUSPX-UHFFFAOYSA-N
MW230.71 g/mol
LogP4.16
Rot. Bonds4

About 1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene

1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene (PubChem CID 61083473) has the molecular formula C12H16ClFO and a molecular weight of 230.71 g/mol. Its IUPAC name is 1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene
PubChem CID61083473
Molecular FormulaC12H16ClFO
Molecular Weight230.71 g/mol
Exact Mass230.09
IUPAC Name1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene
SMILESCOc1ccc(C(Cl)CC(C)C)c(F)c1
InChIInChI=1S/C12H16ClFO/c1-8(2)6-11(13)10-5-4-9(15-3)7-12(10)14/h4-5,7-8,11H,6H2,1-3H3
InChIKeyQYQXWFHTZCUSPX-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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-(1-chloro-3,3,3-trifluoropropyl)-2-fluoro-4-methoxybenzene
CID 61083870
(1S,2R)-1-amino-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-2-ol
CID 171161424
1-[1-chloro-2-(3-methoxyphenyl)ethyl]-2-fluoro-4-methoxybenzene
CID 61084057
1-(1-chloro-2,2-dimethylpropyl)-2-fluoro-4-methoxybenzene
CID 61084063
4-(2-fluoro-4-methoxyphenyl)pentan-2-amine
CID 83909628
(1R)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171200097
1-chloro-2-[2-chloro-2-(2-fluoro-4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63434219
1-(2-fluoro-4-methoxyphenyl)-2-propan-2-yloxyethanol
CID 81304350
(1S)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine;hydrochloride
CID 171219626
bis(2-fluoro-4-methoxyphenyl)methanol
CID 102884350
(1S)-1-(2-fluoro-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171219623
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171286637

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene?
The IUPAC name of 1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene (CID 61083473) is 1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene?
The canonical SMILES for 1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene is COc1ccc(C(Cl)CC(C)C)c(F)c1.
What is the InChIKey of 1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene?
The InChIKey is QYQXWFHTZCUSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO/c1-8(2)6-11(13)10-5-4-9(15-3)7-12(10)14/h4-5,7-8,11H,6H2,1-3H3.
What are the key properties of 1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene?
1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene has a molecular weight of 230.71 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-3-methylbutyl)-2-fluoro-4-methoxybenzene is sourced from PubChem (CID 61083473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).