N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine

C12H16ClFIN — CID 107859379

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
SMILESCC(C)C(CI)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFIN/c1-8(2)12(6-15)16-7-9-3-4-11(14)10(13)5-9/h3-5,8,12,16H,6-7H2,1-2H3
InChIKeyPJAVDPUZEZRGKA-UHFFFAOYSA-N
MW355.62 g/mol
LogP4.03
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine

N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine (PubChem CID 107859379) has the molecular formula C12H16ClFIN and a molecular weight of 355.62 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
PubChem CID107859379
Molecular FormulaC12H16ClFIN
Molecular Weight355.62 g/mol
Exact Mass355.00
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
SMILESCC(C)C(CI)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFIN/c1-8(2)12(6-15)16-7-9-3-4-11(14)10(13)5-9/h3-5,8,12,16H,6-7H2,1-2H3
InChIKeyPJAVDPUZEZRGKA-UHFFFAOYSA-N
XLogP4.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81145636
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63478552
1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine
CID 103039834
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
CID 62538419
N-[(3-chloro-4-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63478376
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
N-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
CID 107859422
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81350945
3-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 109482052
5-chloro-N-[(3-chloro-4-fluorophenyl)methyl]pentan-2-amine
CID 103041364
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 81145628
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405552

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine (CID 107859379) is N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine is CC(C)C(CI)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine?
The InChIKey is PJAVDPUZEZRGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFIN/c1-8(2)12(6-15)16-7-9-3-4-11(14)10(13)5-9/h3-5,8,12,16H,6-7H2,1-2H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine?
N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine has a molecular weight of 355.62 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine is sourced from PubChem (CID 107859379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).