3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline

C16H17ClFNO — CID 63448864

IUPAC3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
SMILESCCOc1ccc(NCc2ccc(F)cc2C)cc1Cl
InChIInChI=1S/C16H17ClFNO/c1-3-20-16-7-6-14(9-15(16)17)19-10-12-4-5-13(18)8-11(12)2/h4-9,19H,3,10H2,1-2H3
InChIKeyALDRMRFOJRBMHY-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.80
Rot. Bonds5

About 3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline

3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline (PubChem CID 63448864) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
PubChem CID63448864
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
SMILESCCOc1ccc(NCc2ccc(F)cc2C)cc1Cl
InChIInChI=1S/C16H17ClFNO/c1-3-20-16-7-6-14(9-15(16)17)19-10-12-4-5-13(18)8-11(12)2/h4-9,19H,3,10H2,1-2H3
InChIKeyALDRMRFOJRBMHY-UHFFFAOYSA-N
XLogP4.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline
CID 63451154
4-ethoxy-3-fluoro-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 115743256
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445564
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,4-dimethylaniline
CID 66540484
2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol
CID 115951574
3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 54864056
3-chloro-N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-fluoroaniline
CID 66540683
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63423206
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline
CID 82864156
4-ethoxy-3-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 112685466
2-chloro-5-[(4-fluoro-2-methylphenyl)methylamino]-N-methylbenzamide
CID 62134778

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline (CID 63448864) is 3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline is CCOc1ccc(NCc2ccc(F)cc2C)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
The InChIKey is ALDRMRFOJRBMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-3-20-16-7-6-14(9-15(16)17)19-10-12-4-5-13(18)8-11(12)2/h4-9,19H,3,10H2,1-2H3.
What are the key properties of 3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline?
3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline has a molecular weight of 293.77 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline is sourced from PubChem (CID 63448864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).