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

C12H16ClFO — CID 61083454

IUPAC4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene
SMILESCCC(C)C(Cl)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H16ClFO/c1-4-8(2)12(13)9-5-6-11(15-3)10(14)7-9/h5-8,12H,4H2,1-3H3
InChIKeyKRDSRYGHHQXZRR-UHFFFAOYSA-N
MW230.71 g/mol
LogP4.16
Rot. Bonds4

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

4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene (PubChem CID 61083454) has the molecular formula C12H16ClFO and a molecular weight of 230.71 g/mol. Its IUPAC name is 4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene
PubChem CID61083454
Molecular FormulaC12H16ClFO
Molecular Weight230.71 g/mol
Exact Mass230.09
IUPAC Name4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene
SMILESCCC(C)C(Cl)c1ccc(OC)c(F)c1
InChIInChI=1S/C12H16ClFO/c1-4-8(2)12(13)9-5-6-11(15-3)10(14)7-9/h5-8,12H,4H2,1-3H3
InChIKeyKRDSRYGHHQXZRR-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

4-butan-2-yl-2-fluoro-1-methoxybenzene
CID 126760207
4-(1-bromo-2-methylbutyl)-2-fluoro-1-methoxybenzene
CID 61098601
4-(dichloromethyl)-2-fluoro-1-methoxybenzene
CID 150361147
4-[chloro-(4-iodophenyl)methyl]-2-fluoro-1-methoxybenzene
CID 63434160
(1R)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7047663
(1S)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 7016603
4-(1-chloro-2,2,2-trifluoroethyl)-2-fluoro-1-methoxybenzene
CID 61085047
N-ethyl-1-(3-fluoro-4-methoxyphenyl)propan-1-amine
CID 43493752
2-ethyl-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-1-amine
CID 43487704
3-ethyl-1-(3-fluoro-4-methoxyphenyl)pentan-1-amine
CID 105028399
4-(1-chloro-2-methylpentyl)-1-methoxy-2-methylbenzene
CID 63434238
2-fluoro-1-methoxy-4-(1-methylsulfanylethyl)benzene
CID 149183279

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene?
The IUPAC name of 4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene (CID 61083454) is 4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene.
What is the SMILES notation for 4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene?
The canonical SMILES for 4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene is CCC(C)C(Cl)c1ccc(OC)c(F)c1.
What is the InChIKey of 4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene?
The InChIKey is KRDSRYGHHQXZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO/c1-4-8(2)12(13)9-5-6-11(15-3)10(14)7-9/h5-8,12H,4H2,1-3H3.
What are the key properties of 4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene?
4-(1-chloro-2-methylbutyl)-2-fluoro-1-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 4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene is sourced from PubChem (CID 61083454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).