3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine

C16H24F3N — CID 138519067

IUPAC3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine
SMILESC=CCN(CCC(C)C)CC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C16H24F3N/c1-4-10-20(11-9-13(2)3)12-14-5-7-15(8-6-14)16(17,18)19/h4-7,13,15H,1,8-12H2,2-3H3
InChIKeyDEDHJHGTMLJUSP-UHFFFAOYSA-N
MW287.37 g/mol
LogP4.59
Rot. Bonds7

About 3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine

3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine (PubChem CID 138519067) has the molecular formula C16H24F3N and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine
PubChem CID138519067
Molecular FormulaC16H24F3N
Molecular Weight287.37 g/mol
Exact Mass287.19
IUPAC Name3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine
SMILESC=CCN(CCC(C)C)CC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C16H24F3N/c1-4-10-20(11-9-13(2)3)12-14-5-7-15(8-6-14)16(17,18)19/h4-7,13,15H,1,8-12H2,2-3H3
InChIKeyDEDHJHGTMLJUSP-UHFFFAOYSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-fluoro-N-(fluoromethyl)cyclohexa-2,4-dien-1-amine
CID 22638271
1-(3-fluorocyclohexa-2,4-dien-1-yl)-N,N-dimethylmethanamine
CID 68393518
1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine
CID 87882851
1-[(4E,6Z,8E)-6-methyl-8-(trifluoromethyl)deca-4,6,8-trienyl]piperidine
CID 89355344
(3Z,5E)-N-methyl-2-methylidene-5-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)hepta-3,5-dien-1-amine
CID 130242890
(2Z,6Z,7E)-N-ethyl-6-ethylidene-9-fluoro-N,2-dimethyl-4-methylidenenona-2,7-dien-1-amine
CID 130317615
(2Z,5Z)-5-[(Z)-but-1-enyl]-8-fluoro-N,N,8-trimethylnona-2,5-dien-1-amine
CID 132151936
N-(cyclohexa-1,3-dien-1-ylmethyl)-1-(2-fluoro-4-methylcyclohexa-2,4-dien-1-yl)-N-methylmethanamine
CID 134293845
N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine
CID 138518701
N-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-prop-2-enylpropan-2-amine
CID 138519121
3,3-Difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine
CID 139317773
5-(6-butan-2-yl-1-methyl-2H-pyridin-5-yl)-2-methyl-1-[(Z)-1,1,1-trifluorobut-2-en-2-yl]-2H-pyridine
CID 139453629

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine?
The IUPAC name of 3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine (CID 138519067) is 3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine.
What is the SMILES notation for 3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine?
The canonical SMILES for 3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine is C=CCN(CCC(C)C)CC1=CCC(C(F)(F)F)C=C1.
What is the InChIKey of 3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine?
The InChIKey is DEDHJHGTMLJUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N/c1-4-10-20(11-9-13(2)3)12-14-5-7-15(8-6-14)16(17,18)19/h4-7,13,15H,1,8-12H2,2-3H3.
What are the key properties of 3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine?
3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine has a molecular weight of 287.37 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine is sourced from PubChem (CID 138519067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).