3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline

C12H18FNO2 — CID 115917448

IUPAC3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline
SMILESCOc1ccc(NC(C)C(C)OC)cc1F
InChIInChI=1S/C12H18FNO2/c1-8(9(2)15-3)14-10-5-6-12(16-4)11(13)7-10/h5-9,14H,1-4H3
InChIKeyRSXZSDITQVJUSF-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.67
Rot. Bonds5

About 3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline

3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline (PubChem CID 115917448) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline
PubChem CID115917448
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline
SMILESCOc1ccc(NC(C)C(C)OC)cc1F
InChIInChI=1S/C12H18FNO2/c1-8(9(2)15-3)14-10-5-6-12(16-4)11(13)7-10/h5-9,14H,1-4H3
InChIKeyRSXZSDITQVJUSF-UHFFFAOYSA-N
XLogP2.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(3-methoxybutan-2-yl)-3-methylaniline
CID 115922494
N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline
CID 93292866
3-fluoro-4-methoxy-N-methylaniline
CID 21307269
3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
CID 115917453
N-[1-(5-bromofuran-2-yl)ethyl]-3-fluoro-4-methoxyaniline
CID 104652255
3-fluoro-4-methoxy-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43380564
3-fluoro-4-methoxy-N-undecan-6-ylaniline
CID 43775903
3-chloro-4-ethoxy-N-(3-methoxybutan-2-yl)aniline
CID 115917788
3-fluoro-N-heptan-3-yl-4-methoxyaniline
CID 63944319
3-fluoro-4-methoxy-N-(1-pyridin-3-ylethyl)aniline
CID 43380580
2-(3-fluoro-4-methoxyanilino)-N-propylpropanamide
CID 43380767
N-(1-cyclopropylpropyl)-3-fluoro-4-methoxyaniline
CID 64918809

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline?
The IUPAC name of 3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline (CID 115917448) is 3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline.
What is the SMILES notation for 3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline?
The canonical SMILES for 3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline is COc1ccc(NC(C)C(C)OC)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline?
The InChIKey is RSXZSDITQVJUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-8(9(2)15-3)14-10-5-6-12(16-4)11(13)7-10/h5-9,14H,1-4H3.
What are the key properties of 3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline?
3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline has a molecular weight of 227.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline is sourced from PubChem (CID 115917448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).