N-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline

C20H20F3N — CID 53495436

IUPACN-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline
SMILESC=CCC(CC=C)(Nc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N/c1-3-14-19(15-4-2,24-18-8-6-5-7-9-18)16-10-12-17(13-11-16)20(21,22)23/h3-13,24H,1-2,14-15H2
InChIKeySVAVINQVHUPKRH-UHFFFAOYSA-N
MW331.38 g/mol
LogP6.16
Rot. Bonds7

About N-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline

N-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline (PubChem CID 53495436) has the molecular formula C20H20F3N and a molecular weight of 331.38 g/mol. Its IUPAC name is N-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline.

Molecular Properties

Compound NameN-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline
PubChem CID53495436
Molecular FormulaC20H20F3N
Molecular Weight331.38 g/mol
Exact Mass331.15
IUPAC NameN-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline
SMILESC=CCC(CC=C)(Nc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3N/c1-3-14-19(15-4-2,24-18-8-6-5-7-9-18)16-10-12-17(13-11-16)20(21,22)23/h3-13,24H,1-2,14-15H2
InChIKeySVAVINQVHUPKRH-UHFFFAOYSA-N
XLogP6.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.38
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 15527575
1-phenyl-3-(4-phenylhepta-1,6-dien-4-yl)thiourea
CID 722049
trifluoromethylbenzene;dihydrochloride
CID 171928889
phosphane;trifluoromethylbenzene
CID 175486194
[1-(benzenesulfonyl)-1-fluorobut-3-enyl]sulfonylbenzene
CID 141207433
CID 177496330
CID 177496330
N-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline
CID 102383013
ethyl 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoate
CID 59200602
N-hept-6-enyl-4-(trifluoromethyl)aniline
CID 107006448
N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline;hydrochloride
CID 69042120
1-(1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene
CID 11130099
ethane;bis(trifluoromethylbenzene)
CID 142912000

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline?
The IUPAC name of N-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline (CID 53495436) is N-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline.
What is the SMILES notation for N-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline?
The canonical SMILES for N-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline is C=CCC(CC=C)(Nc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline?
The InChIKey is SVAVINQVHUPKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N/c1-3-14-19(15-4-2,24-18-8-6-5-7-9-18)16-10-12-17(13-11-16)20(21,22)23/h3-13,24H,1-2,14-15H2.
What are the key properties of N-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline?
N-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline has a molecular weight of 331.38 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(trifluoromethyl)phenyl]hepta-1,6-dien-4-yl]aniline is sourced from PubChem (CID 53495436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).