5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline

C26H25F2N — CID 88645937

IUPAC5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline
SMILESC#CC(CC)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C26H25F2N/c1-3-26(4-2,21-13-15-22(27)16-14-21)18-8-9-20-12-17-24(28)25(19-20)29-23-10-6-5-7-11-23/h1,5-7,10-17,19,29H,4,8-9,18H2,2H3
InChIKeyGDFCHRCWQNFNKL-UHFFFAOYSA-N
MW389.49 g/mol
LogP7.01
Rot. Bonds8

About 5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline

5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline (PubChem CID 88645937) has the molecular formula C26H25F2N and a molecular weight of 389.49 g/mol. Its IUPAC name is 5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline.

Molecular Properties

Compound Name5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline
PubChem CID88645937
Molecular FormulaC26H25F2N
Molecular Weight389.49 g/mol
Exact Mass389.20
IUPAC Name5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline
SMILESC#CC(CC)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(F)cc1
InChIInChI=1S/C26H25F2N/c1-3-26(4-2,21-13-15-22(27)16-14-21)18-8-9-20-12-17-24(28)25(19-20)29-23-10-6-5-7-11-23/h1,5-7,10-17,19,29H,4,8-9,18H2,2H3
InChIKeyGDFCHRCWQNFNKL-UHFFFAOYSA-N
XLogP7.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.49
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline
CID 88645591
2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline
CID 88645588
2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline
CID 88645744
5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline
CID 70413191
2-benzyl-4-[4-ethyl-4-(4-methoxyphenyl)hex-5-ynyl]-1-fluorobenzene
CID 88645524
5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline
CID 88645440
4-[4-[4-(difluoromethoxy)phenyl]-4-ethylhex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645525
4-[4-ethyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-1-fluoro-2-phenoxybenzene
CID 88645906
N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline
CID 70413109
methyl 2-(4-fluoroanilino)-4-(4-phenylbutyl)benzoate
CID 68957993
1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645740
4-(2-aminoethyl)-2-fluoro-N-phenylaniline
CID 82288843

Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline?
The IUPAC name of 5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline (CID 88645937) is 5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline.
What is the SMILES notation for 5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline?
The canonical SMILES for 5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline is C#CC(CC)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(F)cc1.
What is the InChIKey of 5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline?
The InChIKey is GDFCHRCWQNFNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N/c1-3-26(4-2,21-13-15-22(27)16-14-21)18-8-9-20-12-17-24(28)25(19-20)29-23-10-6-5-7-11-23/h1,5-7,10-17,19,29H,4,8-9,18H2,2H3.
What are the key properties of 5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline?
5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline has a molecular weight of 389.49 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline is sourced from PubChem (CID 88645937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).