2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine

C13H19F2NO — CID 112566865

IUPAC2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCOc1ccc(CC(F)(CN)C(C)C)cc1F
InChIInChI=1S/C13H19F2NO/c1-9(2)13(15,8-16)7-10-4-5-12(17-3)11(14)6-10/h4-6,9H,7-8,16H2,1-3H3
InChIKeyMNBZQSJULACDAW-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.70
Rot. Bonds5

About 2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine

2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine (PubChem CID 112566865) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
PubChem CID112566865
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCOc1ccc(CC(F)(CN)C(C)C)cc1F
InChIInChI=1S/C13H19F2NO/c1-9(2)13(15,8-16)7-10-4-5-12(17-3)11(14)6-10/h4-6,9H,7-8,16H2,1-3H3
InChIKeyMNBZQSJULACDAW-UHFFFAOYSA-N
XLogP2.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine
CID 112566729
2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 106506240
2-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-3-methylbutan-1-amine
CID 112566819
2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylbutane-1,2-diamine
CID 119929084
2-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]hexan-1-amine
CID 62725099
1-(3-fluoro-4-methoxyphenyl)-3-methoxy-2-methylpropan-2-amine
CID 62622774
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluoro-1-methoxybenzene
CID 79447677
1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-amine
CID 62601628
2-fluoro-1-methoxy-4-[(2R)-2-methylpentyl]benzene
CID 59468307
1-(3-fluoro-4-methoxyphenyl)-4-methoxy-2-methylbutan-2-amine
CID 62620543
2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3-fluoro-4-methoxyphenyl)propan-1-ol
CID 106506836
2-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-ol
CID 66058297

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of 2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine (CID 112566865) is 2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine is COc1ccc(CC(F)(CN)C(C)C)cc1F.
What is the InChIKey of 2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is MNBZQSJULACDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-9(2)13(15,8-16)7-10-4-5-12(17-3)11(14)6-10/h4-6,9H,7-8,16H2,1-3H3.
What are the key properties of 2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine?
2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 243.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 112566865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).