N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine

C17H19FINO — CID 43285920

IUPACN-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Oc2ccc(I)cc2)c(F)c1
InChIInChI=1S/C17H19FINO/c1-3-10-20-12(2)13-4-9-17(16(18)11-13)21-15-7-5-14(19)6-8-15/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyKNLVSHRORGSWNI-UHFFFAOYSA-N
MW399.25 g/mol
LogP5.28
Rot. Bonds6

About N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine

N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine (PubChem CID 43285920) has the molecular formula C17H19FINO and a molecular weight of 399.25 g/mol. Its IUPAC name is N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine
PubChem CID43285920
Molecular FormulaC17H19FINO
Molecular Weight399.25 g/mol
Exact Mass399.05
IUPAC NameN-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Oc2ccc(I)cc2)c(F)c1
InChIInChI=1S/C17H19FINO/c1-3-10-20-12(2)13-4-9-17(16(18)11-13)21-15-7-5-14(19)6-8-15/h4-9,11-12,20H,3,10H2,1-2H3
InChIKeyKNLVSHRORGSWNI-UHFFFAOYSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.25
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-fluoro-4-(2-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 43285404
N-[1-[4-(2-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 43285398
N-[1-[2-(4-iodophenoxy)phenyl]ethyl]propan-1-amine
CID 43285908
N-[1-[3-bromo-4-(4-chlorophenoxy)phenyl]ethyl]propan-1-amine
CID 63533629
4-[4-[1-(ethylamino)ethyl]-2-fluorophenoxy]benzonitrile
CID 43285566
N-[1-[4-(2-iodophenoxy)phenyl]ethyl]propan-1-amine
CID 43479752
N-[1-[3-fluoro-4-(2-propoxyethoxy)phenyl]ethyl]propan-1-amine
CID 63685288
N-[1-[3-(2-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 79167760
1-[3-fluoro-4-(4-propylphenoxy)phenyl]-N-methylethanamine
CID 63534051
N-[1-[3-chloro-4-(4-methylphenoxy)phenyl]ethyl]propan-1-amine
CID 63533466
N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 60820092
N-[[3-fluoro-4-(4-iodophenoxy)phenyl]methyl]propan-2-amine
CID 43283656

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine (CID 43285920) is N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Oc2ccc(I)cc2)c(F)c1.
What is the InChIKey of N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine?
The InChIKey is KNLVSHRORGSWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FINO/c1-3-10-20-12(2)13-4-9-17(16(18)11-13)21-15-7-5-14(19)6-8-15/h4-9,11-12,20H,3,10H2,1-2H3.
What are the key properties of N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine?
N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine has a molecular weight of 399.25 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 43285920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).