3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline

C14H12F2IN — CID 43761590

IUPAC3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline
SMILESCC(Nc1ccc(F)c(F)c1)c1ccc(I)cc1
InChIInChI=1S/C14H12F2IN/c1-9(10-2-4-11(17)5-3-10)18-12-6-7-13(15)14(16)8-12/h2-9,18H,1H3
InChIKeyLDXCHYQTAGCHCH-UHFFFAOYSA-N
MW359.16 g/mol
LogP4.74
Rot. Bonds3

About 3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline

3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline (PubChem CID 43761590) has the molecular formula C14H12F2IN and a molecular weight of 359.16 g/mol. Its IUPAC name is 3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline.

Molecular Properties

Compound Name3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline
PubChem CID43761590
Molecular FormulaC14H12F2IN
Molecular Weight359.16 g/mol
Exact Mass359.00
IUPAC Name3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline
SMILESCC(Nc1ccc(F)c(F)c1)c1ccc(I)cc1
InChIInChI=1S/C14H12F2IN/c1-9(10-2-4-11(17)5-3-10)18-12-6-7-13(15)14(16)8-12/h2-9,18H,1H3
InChIKeyLDXCHYQTAGCHCH-UHFFFAOYSA-N
XLogP4.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 54.74
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

4-fluoro-N-[1-(4-iodophenyl)ethyl]-3-(trifluoromethyl)aniline
CID 63455967
N-[1-(4-fluorophenyl)ethyl]-4-iodoaniline
CID 43088233
N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline
CID 43759998
N-[1-(4-tert-butylphenyl)ethyl]-4-fluoro-3-methylaniline
CID 63476341
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114838632
2,6-difluoro-N-[1-(4-iodophenyl)ethyl]-3-methylaniline
CID 82816580
N-[1-(4-iodophenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43766228
4-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43107320
N-[1-(5-fluoro-3-pyridinyl)ethyl]-4-iodoaniline
CID 114080544
N-[1-(4-chlorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114837677
N-[1-(4-bromophenyl)ethyl]-4-chloro-3-fluoroaniline
CID 43721439
4-fluoro-3-methyl-N-[1-(4-nitrophenyl)ethyl]aniline
CID 62810884

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline?
The IUPAC name of 3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline (CID 43761590) is 3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline.
What is the SMILES notation for 3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline?
The canonical SMILES for 3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline is CC(Nc1ccc(F)c(F)c1)c1ccc(I)cc1.
What is the InChIKey of 3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline?
The InChIKey is LDXCHYQTAGCHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2IN/c1-9(10-2-4-11(17)5-3-10)18-12-6-7-13(15)14(16)8-12/h2-9,18H,1H3.
What are the key properties of 3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline?
3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline has a molecular weight of 359.16 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[1-(4-iodophenyl)ethyl]aniline is sourced from PubChem (CID 43761590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).