2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine

C13H19ClFNO — CID 112566819

IUPAC2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine
SMILESCOc1ccc(Cl)cc1CC(F)(CN)C(C)C
InChIInChI=1S/C13H19ClFNO/c1-9(2)13(15,8-16)7-10-6-11(14)4-5-12(10)17-3/h4-6,9H,7-8,16H2,1-3H3
InChIKeyWKDLOHGVNRAQSJ-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.21
Rot. Bonds5

About 2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine

2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine (PubChem CID 112566819) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine
PubChem CID112566819
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine
SMILESCOc1ccc(Cl)cc1CC(F)(CN)C(C)C
InChIInChI=1S/C13H19ClFNO/c1-9(2)13(15,8-16)7-10-6-11(14)4-5-12(10)17-3/h4-6,9H,7-8,16H2,1-3H3
InChIKeyWKDLOHGVNRAQSJ-UHFFFAOYSA-N
XLogP3.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-2-[(2-methoxy-5-methylphenyl)methyl]-3-methylbutan-1-amine
CID 112566938
3-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpentan-3-amine
CID 62622768
2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 112566865
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylpentan-2-amine
CID 62621102
1-(5-chloro-2-methoxyphenyl)-3-methylbutan-2-amine
CID 62602017
1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 62606334
1-(5-chloro-2-methoxyphenyl)-3,4,4-trimethylpentan-2-ol
CID 114270657
4-chloro-2-(fluoromethyl)-1-methoxybenzene
CID 142810663
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylpentan-2-ol
CID 65146328
4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid
CID 116839842
[1-chloro-3-(5-chloro-2-methoxyphenyl)-1,1-difluoropropan-2-yl]hydrazine
CID 105265511

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine (CID 112566819) is 2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine is COc1ccc(Cl)cc1CC(F)(CN)C(C)C.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine?
The InChIKey is WKDLOHGVNRAQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-9(2)13(15,8-16)7-10-6-11(14)4-5-12(10)17-3/h4-6,9H,7-8,16H2,1-3H3.
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine?
2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine has a molecular weight of 259.75 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine is sourced from PubChem (CID 112566819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).