1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine

C10H12FI2NO — CID 170080939

IUPAC1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine
SMILESCOc1cc(F)cc(CN(CI)CI)c1
InChIInChI=1S/C10H12FI2NO/c1-15-10-3-8(2-9(11)4-10)5-14(6-12)7-13/h2-4H,5-7H2,1H3
InChIKeyFTIKQNYTKUYJFS-UHFFFAOYSA-N
MW435.02 g/mol
LogP3.42
Rot. Bonds5

About 1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine

1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine (PubChem CID 170080939) has the molecular formula C10H12FI2NO and a molecular weight of 435.02 g/mol. Its IUPAC name is 1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine.

Molecular Properties

Compound Name1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine
PubChem CID170080939
Molecular FormulaC10H12FI2NO
Molecular Weight435.02 g/mol
Exact Mass434.90
IUPAC Name1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine
SMILESCOc1cc(F)cc(CN(CI)CI)c1
InChIInChI=1S/C10H12FI2NO/c1-15-10-3-8(2-9(11)4-10)5-14(6-12)7-13/h2-4H,5-7H2,1H3
InChIKeyFTIKQNYTKUYJFS-UHFFFAOYSA-N
XLogP3.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.02
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-5-methoxyphenyl)methanol
CID 26985456
(2R)-1-(3-fluoro-5-methoxyphenyl)propan-2-amine
CID 124510333
(3-fluoro-5-methoxyphenyl)methanesulfonamide
CID 165443567
methyl 3-(3-fluoro-5-methoxyphenyl)propanoate
CID 68895290
N-benzyl-N-[(3,5-dimethoxyphenyl)methyl]ethanamine
CID 783617
1-(3,5-difluorophenyl)-N-methoxy-N-methylmethanamine
CID 130725547
N-[(3-fluoro-5-methoxyphenyl)methyl]thiolan-3-amine
CID 115897442
CID 58361867
CID 58361867
methyl 5-(3-fluoro-5-methoxyphenyl)pentanoate
CID 169128266
(2S)-2-(3-fluoro-5-methoxyphenyl)propan-1-ol
CID 137495631
3-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine
CID 84780627
2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine
CID 84677033

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine?
The IUPAC name of 1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine (CID 170080939) is 1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine.
What is the SMILES notation for 1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine?
The canonical SMILES for 1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine is COc1cc(F)cc(CN(CI)CI)c1.
What is the InChIKey of 1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine?
The InChIKey is FTIKQNYTKUYJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FI2NO/c1-15-10-3-8(2-9(11)4-10)5-14(6-12)7-13/h2-4H,5-7H2,1H3.
What are the key properties of 1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine?
1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine has a molecular weight of 435.02 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methoxyphenyl)-N,N-bis(iodomethyl)methanamine is sourced from PubChem (CID 170080939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).