4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline

C12H13FIN3 — CID 103734755

IUPAC4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
SMILESCn1cc(CCNc2ccc(F)cc2I)cn1
InChIInChI=1S/C12H13FIN3/c1-17-8-9(7-16-17)4-5-15-12-3-2-10(13)6-11(12)14/h2-3,6-8,15H,4-5H2,1H3
InChIKeyRMVLUSKHYMLATQ-UHFFFAOYSA-N
MW345.16 g/mol
LogP2.82
Rot. Bonds4

About 4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline

4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline (PubChem CID 103734755) has the molecular formula C12H13FIN3 and a molecular weight of 345.16 g/mol. Its IUPAC name is 4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
PubChem CID103734755
Molecular FormulaC12H13FIN3
Molecular Weight345.16 g/mol
Exact Mass345.01
IUPAC Name4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
SMILESCn1cc(CCNc2ccc(F)cc2I)cn1
InChIInChI=1S/C12H13FIN3/c1-17-8-9(7-16-17)4-5-15-12-3-2-10(13)6-11(12)14/h2-3,6-8,15H,4-5H2,1H3
InChIKeyRMVLUSKHYMLATQ-UHFFFAOYSA-N
XLogP2.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 113240613
4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
CID 133283529
4-bromo-2-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688584
5-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
CID 80689197
4-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80681002
2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
CID 80688629
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
1-(2-bromo-4-fluorophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 103778176
2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline
CID 103000500
5-bromo-4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 116737254
3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine
CID 80681228
3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688607

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The IUPAC name of 4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline (CID 103734755) is 4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline is Cn1cc(CCNc2ccc(F)cc2I)cn1.
What is the InChIKey of 4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The InChIKey is RMVLUSKHYMLATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FIN3/c1-17-8-9(7-16-17)4-5-15-12-3-2-10(13)6-11(12)14/h2-3,6-8,15H,4-5H2,1H3.
What are the key properties of 4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline has a molecular weight of 345.16 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 103734755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).