3-[(4-ethoxy-3-fluorophenyl)methyl]aniline

C15H16FNO — CID 116925771

IUPAC3-[(4-ethoxy-3-fluorophenyl)methyl]aniline
SMILESCCOc1ccc(Cc2cccc(N)c2)cc1F
InChIInChI=1S/C15H16FNO/c1-2-18-15-7-6-12(10-14(15)16)8-11-4-3-5-13(17)9-11/h3-7,9-10H,2,8,17H2,1H3
InChIKeyONTWZGKERNMHAH-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.40
Rot. Bonds4

About 3-[(4-ethoxy-3-fluorophenyl)methyl]aniline

3-[(4-ethoxy-3-fluorophenyl)methyl]aniline (PubChem CID 116925771) has the molecular formula C15H16FNO and a molecular weight of 245.30 g/mol. Its IUPAC name is 3-[(4-ethoxy-3-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-[(4-ethoxy-3-fluorophenyl)methyl]aniline
PubChem CID116925771
Molecular FormulaC15H16FNO
Molecular Weight245.30 g/mol
Exact Mass245.12
IUPAC Name3-[(4-ethoxy-3-fluorophenyl)methyl]aniline
SMILESCCOc1ccc(Cc2cccc(N)c2)cc1F
InChIInChI=1S/C15H16FNO/c1-2-18-15-7-6-12(10-14(15)16)8-11-4-3-5-13(17)9-11/h3-7,9-10H,2,8,17H2,1H3
InChIKeyONTWZGKERNMHAH-UHFFFAOYSA-N
XLogP3.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethoxy-3-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 95447001
3-fluoro-4-(methylaminomethoxy)aniline
CID 59156754
1-(4-ethoxy-3-fluorophenyl)propan-2-one
CID 82491351
4-(3-bromopropyl)-1-ethoxy-2-fluorobenzene
CID 118847164
1-(4-ethoxy-3-fluorophenyl)pentan-3-amine
CID 112513194
[4-(2-ethoxyphenoxy)-3-fluorophenyl]methanamine
CID 28966043
5-(4-ethoxy-3-fluorophenyl)pentan-2-amine
CID 116925039
4-(4-ethoxy-3-fluorophenyl)-3-methylbutan-1-amine
CID 116924857
N-[(3-aminophenyl)methyl]-4-ethoxy-3-methylaniline
CID 115211777
4-[(4-ethoxy-3-fluorophenyl)methyl]-5-methylpyrazol-3-one
CID 90924207
4-but-3-enyl-1-ethoxy-2-fluorobenzene
CID 58719105
5-(4-ethoxy-3-fluorophenyl)-2-methylpentan-2-amine
CID 116925225

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-3-fluorophenyl)methyl]aniline?
The IUPAC name of 3-[(4-ethoxy-3-fluorophenyl)methyl]aniline (CID 116925771) is 3-[(4-ethoxy-3-fluorophenyl)methyl]aniline.
What is the SMILES notation for 3-[(4-ethoxy-3-fluorophenyl)methyl]aniline?
The canonical SMILES for 3-[(4-ethoxy-3-fluorophenyl)methyl]aniline is CCOc1ccc(Cc2cccc(N)c2)cc1F.
What is the InChIKey of 3-[(4-ethoxy-3-fluorophenyl)methyl]aniline?
The InChIKey is ONTWZGKERNMHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO/c1-2-18-15-7-6-12(10-14(15)16)8-11-4-3-5-13(17)9-11/h3-7,9-10H,2,8,17H2,1H3.
What are the key properties of 3-[(4-ethoxy-3-fluorophenyl)methyl]aniline?
3-[(4-ethoxy-3-fluorophenyl)methyl]aniline has a molecular weight of 245.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-3-fluorophenyl)methyl]aniline is sourced from PubChem (CID 116925771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).