N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine

C9H10ClFIN — CID 114859443

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine
SMILESFc1cc(Cl)ccc1CNCCI
InChIInChI=1S/C9H10ClFIN/c10-8-2-1-7(9(11)5-8)6-13-4-3-12/h1-2,5,13H,3-4,6H2
InChIKeyCUITVSDRTXKVMX-UHFFFAOYSA-N
MW313.54 g/mol
LogP3.00
Rot. Bonds4

About N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine

N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine (PubChem CID 114859443) has the molecular formula C9H10ClFIN and a molecular weight of 313.54 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine
PubChem CID114859443
Molecular FormulaC9H10ClFIN
Molecular Weight313.54 g/mol
Exact Mass312.95
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine
SMILESFc1cc(Cl)ccc1CNCCI
InChIInChI=1S/C9H10ClFIN/c10-8-2-1-7(9(11)5-8)6-13-4-3-12/h1-2,5,13H,3-4,6H2
InChIKeyCUITVSDRTXKVMX-UHFFFAOYSA-N
XLogP3.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(4-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 114859372
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114841353
N-[(4-chloro-2-fluorophenyl)methyl]formamide
CID 88924911
N-[(4-chloro-2-fluorophenyl)methyl]-N'-methyl-N'-phenylpropane-1,3-diamine
CID 114841319
1-(4-chloro-2-fluorophenyl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 114841440
N-[(4-chloro-2-fluorophenyl)methyl]-2-pyridin-3-ylethanamine
CID 114842036
2-chloro-N-[(4-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 114859402
N-[(4-chloro-2-fluorophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 114842672
6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 114850982
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 102609539
N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 105352551
1-(4-chlorocyclohexyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
CID 114146496

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine (CID 114859443) is N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine is Fc1cc(Cl)ccc1CNCCI.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine?
The InChIKey is CUITVSDRTXKVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFIN/c10-8-2-1-7(9(11)5-8)6-13-4-3-12/h1-2,5,13H,3-4,6H2.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine?
N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine has a molecular weight of 313.54 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-2-iodoethanamine is sourced from PubChem (CID 114859443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).