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

C12H17FIN — CID 112566939

IUPAC2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine
SMILESCC(C)C(F)(CN)Cc1ccc(I)cc1
InChIInChI=1S/C12H17FIN/c1-9(2)12(13,8-15)7-10-3-5-11(14)6-4-10/h3-6,9H,7-8,15H2,1-2H3
InChIKeyZCWOHSYCFPLRSD-UHFFFAOYSA-N
MW321.18 g/mol
LogP3.16
Rot. Bonds4

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

2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine (PubChem CID 112566939) has the molecular formula C12H17FIN and a molecular weight of 321.18 g/mol. Its IUPAC name is 2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine
PubChem CID112566939
Molecular FormulaC12H17FIN
Molecular Weight321.18 g/mol
Exact Mass321.04
IUPAC Name2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine
SMILESCC(C)C(F)(CN)Cc1ccc(I)cc1
InChIInChI=1S/C12H17FIN/c1-9(2)12(13,8-15)7-10-3-5-11(14)6-4-10/h3-6,9H,7-8,15H2,1-2H3
InChIKeyZCWOHSYCFPLRSD-UHFFFAOYSA-N
XLogP3.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.18
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-3-methyl-2-[(4-methylphenyl)methyl]butan-1-amine
CID 112566808
2-[(3,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine
CID 112566729
2-fluoro-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 112566865
2-fluoro-3-methyl-2-(pyridin-3-ylmethyl)butan-1-amine
CID 104737459
1-amino-3-(4-iodophenyl)-2-methylpropan-2-ol
CID 66037217
2-[(4-iodophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149161
2-fluoro-3-(4-iodophenyl)-2-phenylpropan-1-amine
CID 112566336
2-fluoro-2-propan-2-ylpropane-1,3-diamine;dihydrochloride
CID 122239506
2-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine
CID 102864838
2-[(2,4-difluorophenyl)methyl]-2-fluoro-3-methylbutan-1-amine
CID 112566952
2,3-dimethyl-2-[[4-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 83160551
2-cyclopropyl-3-(4-iodophenyl)-2-methylpropan-1-amine
CID 83147875

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of 2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine (CID 112566939) is 2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for 2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for 2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine is CC(C)C(F)(CN)Cc1ccc(I)cc1.
What is the InChIKey of 2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is ZCWOHSYCFPLRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FIN/c1-9(2)12(13,8-15)7-10-3-5-11(14)6-4-10/h3-6,9H,7-8,15H2,1-2H3.
What are the key properties of 2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine?
2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 321.18 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[(4-iodophenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 112566939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).