3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline

C16H17F2NO — CID 115917453

IUPAC3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
SMILESCOc1ccc(NC(C)Cc2ccc(F)cc2)cc1F
InChIInChI=1S/C16H17F2NO/c1-11(9-12-3-5-13(17)6-4-12)19-14-7-8-16(20-2)15(18)10-14/h3-8,10-11,19H,9H2,1-2H3
InChIKeyNEOHGFIJNOSPIO-UHFFFAOYSA-N
MW277.31 g/mol
LogP4.02
Rot. Bonds5

About 3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline

3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline (PubChem CID 115917453) has the molecular formula C16H17F2NO and a molecular weight of 277.31 g/mol. Its IUPAC name is 3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline.

Molecular Properties

Compound Name3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
PubChem CID115917453
Molecular FormulaC16H17F2NO
Molecular Weight277.31 g/mol
Exact Mass277.13
IUPAC Name3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
SMILESCOc1ccc(NC(C)Cc2ccc(F)cc2)cc1F
InChIInChI=1S/C16H17F2NO/c1-11(9-12-3-5-13(17)6-4-12)19-14-7-8-16(20-2)15(18)10-14/h3-8,10-11,19H,9H2,1-2H3
InChIKeyNEOHGFIJNOSPIO-UHFFFAOYSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 54.02
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

N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
CID 115916812
2-fluoro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
CID 115485422
1-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-N-methylpropan-2-amine
CID 62600154
3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methoxyaniline
CID 114830578
N-[(1S)-1-cyclopropylethyl]-3-fluoro-4-methoxyaniline
CID 93292866
3-fluoro-4-methoxy-N-(3-methoxybutan-2-yl)aniline
CID 115917448
4-methoxy-N-[1-(4-methoxyphenyl)propan-2-yl]aniline
CID 43508755
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline
CID 43124291
N-[1-(4-fluorophenyl)propan-2-yl]-4,6-dimethoxypyrimidin-2-amine
CID 115355112
4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline
CID 43101384
4-[2-(4-fluoro-2-methoxyanilino)propyl]phenol
CID 115494278
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667288

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline?
The IUPAC name of 3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline (CID 115917453) is 3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline.
What is the SMILES notation for 3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline?
The canonical SMILES for 3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline is COc1ccc(NC(C)Cc2ccc(F)cc2)cc1F.
What is the InChIKey of 3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline?
The InChIKey is NEOHGFIJNOSPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO/c1-11(9-12-3-5-13(17)6-4-12)19-14-7-8-16(20-2)15(18)10-14/h3-8,10-11,19H,9H2,1-2H3.
What are the key properties of 3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline?
3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline has a molecular weight of 277.31 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline is sourced from PubChem (CID 115917453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).