N-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine

C21H28F3N — CID 135278130

IUPACN-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine
SMILESCCC(C)NCCC1C=CCC(C2=CCC=CC=C2C(F)(F)F)=CC1
InChIInChI=1S/C21H28F3N/c1-3-16(2)25-15-14-17-8-7-9-18(13-12-17)19-10-5-4-6-11-20(19)21(22,23)24/h4,6-8,10-11,13,16-17,25H,3,5,9,12,14-15H2,1-2H3
InChIKeyDGIFDTJSZBEFDE-UHFFFAOYSA-N
MW351.46 g/mol
LogP6.03
Rot. Bonds6

About N-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine

N-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine (PubChem CID 135278130) has the molecular formula C21H28F3N and a molecular weight of 351.46 g/mol. Its IUPAC name is N-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine.

Molecular Properties

Compound NameN-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine
PubChem CID135278130
Molecular FormulaC21H28F3N
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC NameN-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine
SMILESCCC(C)NCCC1C=CCC(C2=CCC=CC=C2C(F)(F)F)=CC1
InChIInChI=1S/C21H28F3N/c1-3-16(2)25-15-14-17-8-7-9-18(13-12-17)19-10-5-4-6-11-20(19)21(22,23)24/h4,6-8,10-11,13,16-17,25H,3,5,9,12,14-15H2,1-2H3
InChIKeyDGIFDTJSZBEFDE-UHFFFAOYSA-N
XLogP6.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.46
LogP ≤ 56.03
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

N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
7-(3,6-Difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine
CID 123154189
3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine
CID 123272222
3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine
CID 123464797
N-[(3Z,5E)-8,8,8-trifluoro-3-[(Z)-prop-1-enyl]octa-3,5-dienyl]cyclohexanamine
CID 126728484
N-[2-[2-(2-ethylpentyl)-5-fluorocyclohepta-2,4-dien-1-yl]ethyl]propan-2-amine
CID 130371419
(5Z)-N-(fluoromethyl)-3-methyl-4-methylideneocta-5,7-dien-2-amine
CID 137390775
(5Z,7E)-N-ethyl-8-(trifluoromethyl)deca-5,7,9-trien-2-amine
CID 138517685
4-methyl-N-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dienyl]cyclohept-2-en-1-amine
CID 138662155
(1E,2R)-N-[3-[1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]-1-[(6Z)-6-prop-2-enylidenecyclohexa-2,4-dien-1-ylidene]propan-2-amine
CID 138663224
4-(4-ethylcyclohexa-1,5-dien-1-yl)-2-[(3Z)-2-fluorohexa-3,5-dien-3-yl]-2,5-dihydro-1H-pyrrole
CID 139314624
(5Z)-N-ethyl-7-fluoro-3-methyl-4-methylideneocta-5,7-dien-1-amine
CID 142170706

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine?
The IUPAC name of N-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine (CID 135278130) is N-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine.
What is the SMILES notation for N-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine?
The canonical SMILES for N-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine is CCC(C)NCCC1C=CCC(C2=CCC=CC=C2C(F)(F)F)=CC1.
What is the InChIKey of N-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine?
The InChIKey is DGIFDTJSZBEFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N/c1-3-16(2)25-15-14-17-8-7-9-18(13-12-17)19-10-5-4-6-11-20(19)21(22,23)24/h4,6-8,10-11,13,16-17,25H,3,5,9,12,14-15H2,1-2H3.
What are the key properties of N-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine?
N-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine has a molecular weight of 351.46 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]cyclohepta-2,5-dien-1-yl]ethyl]butan-2-amine is sourced from PubChem (CID 135278130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).