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

C14H20ClFO — CID 82812107

IUPAC1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(CCC(Cl)C(C)(C)C)c1F
InChIInChI=1S/C14H20ClFO/c1-14(2,3)12(15)9-8-10-6-5-7-11(17-4)13(10)16/h5-7,12H,8-9H2,1-4H3
InChIKeyJFJGAEPDONFFKI-UHFFFAOYSA-N
MW258.76 g/mol
LogP4.42
Rot. Bonds4

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

1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene (PubChem CID 82812107) has the molecular formula C14H20ClFO and a molecular weight of 258.76 g/mol. Its IUPAC name is 1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene
PubChem CID82812107
Molecular FormulaC14H20ClFO
Molecular Weight258.76 g/mol
Exact Mass258.12
IUPAC Name1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene
SMILESCOc1cccc(CCC(Cl)C(C)(C)C)c1F
InChIInChI=1S/C14H20ClFO/c1-14(2,3)12(15)9-8-10-6-5-7-11(17-4)13(10)16/h5-7,12H,8-9H2,1-4H3
InChIKeyJFJGAEPDONFFKI-UHFFFAOYSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.76
LogP ≤ 54.42
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

2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene
CID 112654030
1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-3-amine
CID 104792686
1-(2-fluoro-3-methoxyphenyl)-4-methyl-N-propylpentan-3-amine
CID 82811862
6-(2-fluoro-3-methoxyphenyl)hexan-3-ol
CID 104795145
1-(2-fluoro-3-methoxyphenyl)-N,5-dimethylhexan-3-amine
CID 104792687
1-(3-bromopropyl)-2-fluoro-3-methoxybenzene
CID 82812209
2-fluoro-1-methoxy-3-(methoxymethyl)benzene
CID 70661160
4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine
CID 104794935
N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
CID 89169985
2-[(2-fluoro-3-methoxyphenyl)methyl]-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 104794746
1,1,1-trifluoro-3-(2-fluoro-3-methoxyphenyl)propan-2-ol
CID 104793601
4-(2-fluoro-3-methoxyphenyl)butanal
CID 104795063

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene?
The IUPAC name of 1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene (CID 82812107) is 1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene.
What is the SMILES notation for 1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene?
The canonical SMILES for 1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene is COc1cccc(CCC(Cl)C(C)(C)C)c1F.
What is the InChIKey of 1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene?
The InChIKey is JFJGAEPDONFFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFO/c1-14(2,3)12(15)9-8-10-6-5-7-11(17-4)13(10)16/h5-7,12H,8-9H2,1-4H3.
What are the key properties of 1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene?
1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene has a molecular weight of 258.76 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene is sourced from PubChem (CID 82812107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).