4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene

C15H21Cl2FO — CID 79447677

IUPAC4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(CC(CCl)(CCl)CC(C)C)cc1F
InChIInChI=1S/C15H21Cl2FO/c1-11(2)7-15(9-16,10-17)8-12-4-5-14(19-3)13(18)6-12/h4-6,11H,7-10H2,1-3H3
InChIKeyNIRMKCOMAVCKGF-UHFFFAOYSA-N
MW307.24 g/mol
LogP4.89
Rot. Bonds7

About 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene

4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene (PubChem CID 79447677) has the molecular formula C15H21Cl2FO and a molecular weight of 307.24 g/mol. Its IUPAC name is 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene
PubChem CID79447677
Molecular FormulaC15H21Cl2FO
Molecular Weight307.24 g/mol
Exact Mass306.10
IUPAC Name4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(CC(CCl)(CCl)CC(C)C)cc1F
InChIInChI=1S/C15H21Cl2FO/c1-11(2)7-15(9-16,10-17)8-12-4-5-14(19-3)13(18)6-12/h4-6,11H,7-10H2,1-3H3
InChIKeyNIRMKCOMAVCKGF-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 54.89
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-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene
CID 103042148
2-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-ol
CID 66058297
4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-fluoro-1-methoxybenzene
CID 79446584
4-(3-fluoro-4-methoxyphenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81034908
2-fluoro-1-methoxy-4-[(2R)-2-methylpentyl]benzene
CID 59468307
2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 112566865
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65025834
1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-amine
CID 62601628
2-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]hexan-1-ol
CID 66057665
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-chloro-2-fluorobenzene
CID 114862219
N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405486
2-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]hexan-1-amine
CID 62725099

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene?
The IUPAC name of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene (CID 79447677) is 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene.
What is the SMILES notation for 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene?
The canonical SMILES for 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene is COc1ccc(CC(CCl)(CCl)CC(C)C)cc1F.
What is the InChIKey of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene?
The InChIKey is NIRMKCOMAVCKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2FO/c1-11(2)7-15(9-16,10-17)8-12-4-5-14(19-3)13(18)6-12/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene?
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene has a molecular weight of 307.24 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene is sourced from PubChem (CID 79447677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).