2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline

C26H23F4N — CID 88645588

IUPAC2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline
SMILESC#CC(C)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F4N/c1-3-25(2,20-12-14-21(15-13-20)26(28,29)30)17-7-8-19-11-16-23(27)24(18-19)31-22-9-5-4-6-10-22/h1,4-6,9-16,18,31H,7-8,17H2,2H3
InChIKeyJPSGBPLRLARSLL-UHFFFAOYSA-N
MW425.47 g/mol
LogP7.50
Rot. Bonds7

About 2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline

2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline (PubChem CID 88645588) has the molecular formula C26H23F4N and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline.

Molecular Properties

Compound Name2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline
PubChem CID88645588
Molecular FormulaC26H23F4N
Molecular Weight425.47 g/mol
Exact Mass425.18
IUPAC Name2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline
SMILESC#CC(C)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F4N/c1-3-25(2,20-12-14-21(15-13-20)26(28,29)30)17-7-8-19-11-16-23(27)24(18-19)31-22-9-5-4-6-10-22/h1,4-6,9-16,18,31H,7-8,17H2,2H3
InChIKeyJPSGBPLRLARSLL-UHFFFAOYSA-N
XLogP7.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 57.50
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

2-fluoro-5-[4-methyl-4-(4-propoxyphenyl)hex-5-ynyl]-N-phenylaniline
CID 88645744
5-[4-ethyl-4-(4-fluorophenyl)hex-5-ynyl]-2-fluoro-N-phenylaniline
CID 88645937
5-[4-(3-chloro-4-ethoxyphenyl)-4-methylhex-5-ynyl]-2-fluoro-N-(4-fluorophenyl)aniline
CID 88645440
5-[4-(1,3-benzodioxol-5-yl)-4-ethynylheptyl]-2-fluoro-N-phenylaniline
CID 88645591
5-[4-(4-chlorophenyl)-4-ethylhex-5-enyl]-2-fluoro-N-phenylaniline
CID 70413191
1-fluoro-4-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-ynyl]-2-phenoxybenzene
CID 14279526
1-chloro-4-[6-[3-(4-fluorophenoxy)phenyl]-3-methylhex-1-yn-3-yl]benzene
CID 88645740
1-benzyl-3-[4-(4-ethoxyphenyl)-4-methylhex-5-ynyl]benzene
CID 88645976
2-(4-bromophenoxy)-4-[4-(4-chlorophenyl)-4-methylhex-5-ynyl]-1-fluorobenzene
CID 88645439
2-fluoro-N-(3-phenylpropyl)-5-(trifluoromethyl)aniline
CID 63462918
N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride
CID 69042120
N-(4-chlorophenyl)-2-fluoro-5-[4-methyl-4-(4-prop-2-enoxyphenyl)hex-5-enyl]aniline
CID 70413109

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline?
The IUPAC name of 2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline (CID 88645588) is 2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline.
What is the SMILES notation for 2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline?
The canonical SMILES for 2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline is C#CC(C)(CCCc1ccc(F)c(Nc2ccccc2)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline?
The InChIKey is JPSGBPLRLARSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N/c1-3-25(2,20-12-14-21(15-13-20)26(28,29)30)17-7-8-19-11-16-23(27)24(18-19)31-22-9-5-4-6-10-22/h1,4-6,9-16,18,31H,7-8,17H2,2H3.
What are the key properties of 2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline?
2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline has a molecular weight of 425.47 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[4-methyl-4-[4-(trifluoromethyl)phenyl]hex-5-ynyl]-N-phenylaniline is sourced from PubChem (CID 88645588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).