4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline

C17H19FIN — CID 79769079

IUPAC4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
SMILESCc1cccc(CCC(C)Nc2ccc(F)cc2I)c1
InChIInChI=1S/C17H19FIN/c1-12-4-3-5-14(10-12)7-6-13(2)20-17-9-8-15(18)11-16(17)19/h3-5,8-11,13,20H,6-7H2,1-2H3
InChIKeyXOMYQQGFPYTMOA-UHFFFAOYSA-N
MW383.25 g/mol
LogP5.17
Rot. Bonds5

About 4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline

4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline (PubChem CID 79769079) has the molecular formula C17H19FIN and a molecular weight of 383.25 g/mol. Its IUPAC name is 4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline.

Molecular Properties

Compound Name4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
PubChem CID79769079
Molecular FormulaC17H19FIN
Molecular Weight383.25 g/mol
Exact Mass383.05
IUPAC Name4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
SMILESCc1cccc(CCC(C)Nc2ccc(F)cc2I)c1
InChIInChI=1S/C17H19FIN/c1-12-4-3-5-14(10-12)7-6-13(2)20-17-9-8-15(18)11-16(17)19/h3-5,8-11,13,20H,6-7H2,1-2H3
InChIKeyXOMYQQGFPYTMOA-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.25
LogP ≤ 55.17
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

2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63421833
2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63419545
4-fluoro-2-iodo-N-pentan-2-ylaniline
CID 79769228
2-methoxy-4-methyl-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63450923
4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 65467957
2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 83073633
4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile
CID 107797503
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline
CID 107632948
5-fluoro-2-(4-phenylbutan-2-ylamino)benzoic acid
CID 63673336
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
(2R)-2-[4-(3-methylphenyl)butan-2-ylamino]propan-1-ol
CID 114987003

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline?
The IUPAC name of 4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline (CID 79769079) is 4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline.
What is the SMILES notation for 4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline?
The canonical SMILES for 4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline is Cc1cccc(CCC(C)Nc2ccc(F)cc2I)c1.
What is the InChIKey of 4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline?
The InChIKey is XOMYQQGFPYTMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FIN/c1-12-4-3-5-14(10-12)7-6-13(2)20-17-9-8-15(18)11-16(17)19/h3-5,8-11,13,20H,6-7H2,1-2H3.
What are the key properties of 4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline?
4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline has a molecular weight of 383.25 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline is sourced from PubChem (CID 79769079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).