N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline

C27H34F3N — CID 102578784

IUPACN,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline
SMILESCCCCCCN(CCCCCC)c1ccc(C#Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H34F3N/c1-3-5-7-9-21-31(22-10-8-6-4-2)26-19-15-24(16-20-26)12-11-23-13-17-25(18-14-23)27(28,29)30/h13-20H,3-10,21-22H2,1-2H3
InChIKeyRVDNDWAGDJKGMV-UHFFFAOYSA-N
MW429.57 g/mol
LogP8.07
Rot. Bonds11

About N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline

N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline (PubChem CID 102578784) has the molecular formula C27H34F3N and a molecular weight of 429.57 g/mol. Its IUPAC name is N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline.

Molecular Properties

Compound NameN,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline
PubChem CID102578784
Molecular FormulaC27H34F3N
Molecular Weight429.57 g/mol
Exact Mass429.26
IUPAC NameN,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline
SMILESCCCCCCN(CCCCCC)c1ccc(C#Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H34F3N/c1-3-5-7-9-21-31(22-10-8-6-4-2)26-19-15-24(16-20-26)12-11-23-13-17-25(18-14-23)27(28,29)30/h13-20H,3-10,21-22H2,1-2H3
InChIKeyRVDNDWAGDJKGMV-UHFFFAOYSA-N
XLogP8.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 62649946
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
4-[2-(1-ethylpyridin-1-ium-4-yl)ethynyl]-N,N-di(tetradecyl)aniline
CID 88596578
N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline
CID 102324505
4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
CID 87442215
4-fluoro-N,N-dioctylaniline
CID 91747748
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
N,N-diheptyl-4-methylaniline
CID 20558578
3-[N-ethyl-4-(trifluoromethyl)anilino]propan-1-ol
CID 113468933
4-[nonyl(pentyl)amino]phenol
CID 174874757

Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline?
The IUPAC name of N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline (CID 102578784) is N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline.
What is the SMILES notation for N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline?
The canonical SMILES for N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline is CCCCCCN(CCCCCC)c1ccc(C#Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline?
The InChIKey is RVDNDWAGDJKGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N/c1-3-5-7-9-21-31(22-10-8-6-4-2)26-19-15-24(16-20-26)12-11-23-13-17-25(18-14-23)27(28,29)30/h13-20H,3-10,21-22H2,1-2H3.
What are the key properties of N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline?
N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline has a molecular weight of 429.57 g/mol, XLogP of 8.07, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]aniline is sourced from PubChem (CID 102578784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).