N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine

C17H18F2IN — CID 115864405

IUPACN-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(I)cc1)c1cccc(F)c1F
InChIInChI=1S/C17H18F2IN/c1-2-10-21-16(11-12-6-8-13(20)9-7-12)14-4-3-5-15(18)17(14)19/h3-9,16,21H,2,10-11H2,1H3
InChIKeyYDAVJEQVYDYPIL-UHFFFAOYSA-N
MW401.24 g/mol
LogP4.85
Rot. Bonds6

About N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine

N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine (PubChem CID 115864405) has the molecular formula C17H18F2IN and a molecular weight of 401.24 g/mol. Its IUPAC name is N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
PubChem CID115864405
Molecular FormulaC17H18F2IN
Molecular Weight401.24 g/mol
Exact Mass401.05
IUPAC NameN-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(I)cc1)c1cccc(F)c1F
InChIInChI=1S/C17H18F2IN/c1-2-10-21-16(11-12-6-8-13(20)9-7-12)14-4-3-5-15(18)17(14)19/h3-9,16,21H,2,10-11H2,1H3
InChIKeyYDAVJEQVYDYPIL-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromo-2-fluorophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 106645345
N-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 65478104
1-(2,3-difluorophenyl)-N-propylnonan-1-amine
CID 115835811
N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115863998
N-[bis(2,3-difluorophenyl)methyl]propan-1-amine
CID 115862083
3-(2,3-difluorophenyl)-3-(propylamino)propanoic acid
CID 65234358
N-[2-(4-bromophenyl)-1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 63528602
N-[2-(4-chlorophenyl)-1-(2,3-dichlorophenyl)ethyl]propan-1-amine
CID 63412651
N-[1-(4-iodophenyl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 63527594
1-(2,3-difluorophenyl)-N-ethyl-3-(4-iodophenyl)propan-2-amine
CID 115864310
N-[1-(3-chloro-2-fluorophenyl)-2-(furan-3-yl)ethyl]propan-1-amine
CID 83176143
N-[2-(4-chloro-3-fluorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine
CID 107892255

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine (CID 115864405) is N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(I)cc1)c1cccc(F)c1F.
What is the InChIKey of N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine?
The InChIKey is YDAVJEQVYDYPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2IN/c1-2-10-21-16(11-12-6-8-13(20)9-7-12)14-4-3-5-15(18)17(14)19/h3-9,16,21H,2,10-11H2,1H3.
What are the key properties of N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine?
N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine has a molecular weight of 401.24 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115864405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).