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

C17H18F2IN — CID 65478104

IUPACN-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(I)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H18F2IN/c1-2-9-21-17(10-12-3-6-14(20)7-4-12)13-5-8-15(18)16(19)11-13/h3-8,11,17,21H,2,9-10H2,1H3
InChIKeyYUZKOOGZNRZGIY-UHFFFAOYSA-N
MW401.24 g/mol
LogP4.85
Rot. Bonds6

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

N-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine (PubChem CID 65478104) has the molecular formula C17H18F2IN and a molecular weight of 401.24 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
PubChem CID65478104
Molecular FormulaC17H18F2IN
Molecular Weight401.24 g/mol
Exact Mass401.05
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(I)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H18F2IN/c1-2-9-21-17(10-12-3-6-14(20)7-4-12)13-5-8-15(18)16(19)11-13/h3-8,11,17,21H,2,9-10H2,1H3
InChIKeyYUZKOOGZNRZGIY-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-(4-iodophenyl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 63527594
N-[1-(4-chloro-3-fluorophenyl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 107988849
N-[1-(2,3-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115864405
N-[1-(5-chloro-2-methylphenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115863998
N-[1-(3-bromo-4-fluorophenyl)-2-phenylethyl]propan-1-amine
CID 79747525
N-[2-(4-iodophenyl)-1-thiophen-3-ylethyl]propan-1-amine
CID 65477900
N-[2-(3,4-difluorophenyl)-1-(5-methylfuran-3-yl)ethyl]propan-1-amine
CID 114821327
methyl 3-(3,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235912
N-ethyl-1,2-bis(4-iodophenyl)ethanamine
CID 115864070
N-[2-(2,4-dichlorophenyl)-1-(4-iodophenyl)ethyl]propan-1-amine
CID 115840283
N-[2-(3-bromo-4-fluorophenyl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414506
N-[2-(3-bromothiophen-2-yl)-1-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 63412597

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine (CID 65478104) is N-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(I)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine?
The InChIKey is YUZKOOGZNRZGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2IN/c1-2-9-21-17(10-12-3-6-14(20)7-4-12)13-5-8-15(18)16(19)11-13/h3-8,11,17,21H,2,9-10H2,1H3.
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine?
N-[1-(3,4-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-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 65478104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).