N-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine

C17H18F2IN — CID 105027016

IUPACN-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1I)c1c(F)ccc(C)c1F
InChIInChI=1S/C17H18F2IN/c1-3-10-21-17(12-6-4-5-7-14(12)20)15-13(18)9-8-11(2)16(15)19/h4-9,17,21H,3,10H2,1-2H3
InChIKeyOLXUOTVAJIDTJR-UHFFFAOYSA-N
MW401.24 g/mol
LogP4.97
Rot. Bonds5

About N-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine

N-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine (PubChem CID 105027016) has the molecular formula C17H18F2IN and a molecular weight of 401.24 g/mol. Its IUPAC name is N-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine
PubChem CID105027016
Molecular FormulaC17H18F2IN
Molecular Weight401.24 g/mol
Exact Mass401.05
IUPAC NameN-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccccc1I)c1c(F)ccc(C)c1F
InChIInChI=1S/C17H18F2IN/c1-3-10-21-17(12-6-4-5-7-14(12)20)15-13(18)9-8-11(2)16(15)19/h4-9,17,21H,3,10H2,1-2H3
InChIKeyOLXUOTVAJIDTJR-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 54.97
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-[(2,6-difluoro-3-methylphenyl)-(3-iodophenyl)methyl]propan-1-amine
CID 105027074
N-[(2,6-difluoro-3-methylphenyl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 114878610
N-[(2,6-difluoro-3-methylphenyl)-pyridin-2-ylmethyl]propan-1-amine
CID 82822208
N-[(2,6-difluoro-3-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 82797631
N-[(2-iodophenyl)-(4-methylphenyl)methyl]propan-1-amine
CID 43495083
N-[(2,6-difluoro-3-methylphenyl)-(4-methylphenyl)methyl]propan-1-amine
CID 82797902
N-[(3-fluoro-4-pyridinyl)-(2-iodophenyl)methyl]propan-1-amine
CID 105038095
N-[(2-chlorophenyl)-(2-iodophenyl)methyl]propan-1-amine
CID 115800974
N-[(2,6-difluoro-3-methylphenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 82815308
N-[(3-chloro-4-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine
CID 105175887
N-[(2,6-difluoro-3-methylphenyl)-(1H-imidazol-2-yl)methyl]propan-1-amine
CID 82822556
N-[(2,6-difluorophenyl)-(2-methylsulfanylphenyl)methyl]propan-1-amine
CID 115859835

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine (CID 105027016) is N-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine is CCCNC(c1ccccc1I)c1c(F)ccc(C)c1F.
What is the InChIKey of N-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine?
The InChIKey is OLXUOTVAJIDTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2IN/c1-3-10-21-17(12-6-4-5-7-14(12)20)15-13(18)9-8-11(2)16(15)19/h4-9,17,21H,3,10H2,1-2H3.
What are the key properties of N-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine?
N-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine has a molecular weight of 401.24 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-3-methylphenyl)-(2-iodophenyl)methyl]propan-1-amine is sourced from PubChem (CID 105027016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).