2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline

C18H23FINOS — CID 143086151

IUPAC2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline
SMILESCOC(Nc1ccc(F)cc1CCC(C)(C)C)c1ccsc1I
InChIInChI=1S/C18H23FINOS/c1-18(2,3)9-7-12-11-13(19)5-6-15(12)21-17(22-4)14-8-10-23-16(14)20/h5-6,8,10-11,17,21H,7,9H2,1-4H3
InChIKeyNFMKODBMOKNLFR-UHFFFAOYSA-N
MW447.36 g/mol
LogP6.23
Rot. Bonds6

About 2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline

2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline (PubChem CID 143086151) has the molecular formula C18H23FINOS and a molecular weight of 447.36 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline
PubChem CID143086151
Molecular FormulaC18H23FINOS
Molecular Weight447.36 g/mol
Exact Mass447.05
IUPAC Name2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline
SMILESCOC(Nc1ccc(F)cc1CCC(C)(C)C)c1ccsc1I
InChIInChI=1S/C18H23FINOS/c1-18(2,3)9-7-12-11-13(19)5-6-15(12)21-17(22-4)14-8-10-23-16(14)20/h5-6,8,10-11,17,21H,7,9H2,1-4H3
InChIKeyNFMKODBMOKNLFR-UHFFFAOYSA-N
XLogP6.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.36
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(5-fluoro-2-methoxyphenyl)-2-methylbutan-2-ol
CID 82113404
2-(2-aminoethyl)-4-fluoro-N-(2-methoxyethyl)aniline
CID 95441473
N-(3,3-dimethylbutyl)-4-fluoro-2-methylaniline
CID 60679968
4-fluoro-2-methoxy-N-(2-thiophen-2-ylethyl)aniline
CID 63774739
N-[(3-ethylthiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 79985221
2-chloro-N-(3,3-dimethylbutyl)-4-fluoroaniline
CID 63425145
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 82126804
4-fluoro-2-methoxy-N-(3-methoxy-3-methylbutyl)aniline
CID 102975690
4-fluoro-2-iodo-N-(2-methoxyethyl)aniline
CID 79769085
2-ethoxy-4-fluoro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657227
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79759188
2-ethoxy-4-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63992858

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline?
The IUPAC name of 2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline (CID 143086151) is 2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline?
The canonical SMILES for 2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline is COC(Nc1ccc(F)cc1CCC(C)(C)C)c1ccsc1I.
What is the InChIKey of 2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline?
The InChIKey is NFMKODBMOKNLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FINOS/c1-18(2,3)9-7-12-11-13(19)5-6-15(12)21-17(22-4)14-8-10-23-16(14)20/h5-6,8,10-11,17,21H,7,9H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline?
2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline has a molecular weight of 447.36 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-4-fluoro-N-[(2-iodothiophen-3-yl)-methoxymethyl]aniline is sourced from PubChem (CID 143086151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).