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

C18H28F3N — CID 138518701

IUPACN-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine
SMILESC=CCN(CCCCCCC)CC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C18H28F3N/c1-3-5-6-7-8-14-22(13-4-2)15-16-9-11-17(12-10-16)18(19,20)21/h4,9-11,17H,2-3,5-8,12-15H2,1H3
InChIKeyBITKOQZHJFGONS-UHFFFAOYSA-N
MW315.42 g/mol
LogP5.51
Rot. Bonds10

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

N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine (PubChem CID 138518701) has the molecular formula C18H28F3N and a molecular weight of 315.42 g/mol. Its IUPAC name is N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine.

Molecular Properties

Compound NameN-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine
PubChem CID138518701
Molecular FormulaC18H28F3N
Molecular Weight315.42 g/mol
Exact Mass315.22
IUPAC NameN-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine
SMILESC=CCN(CCCCCCC)CC1=CCC(C(F)(F)F)C=C1
InChIInChI=1S/C18H28F3N/c1-3-5-6-7-8-14-22(13-4-2)15-16-9-11-17(12-10-16)18(19,20)21/h4,9-11,17H,2-3,5-8,12-15H2,1H3
InChIKeyBITKOQZHJFGONS-UHFFFAOYSA-N
XLogP5.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.42
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine?
The IUPAC name of N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine (CID 138518701) is N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine.
What is the SMILES notation for N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine?
The canonical SMILES for N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine is C=CCN(CCCCCCC)CC1=CCC(C(F)(F)F)C=C1.
What is the InChIKey of N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine?
The InChIKey is BITKOQZHJFGONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N/c1-3-5-6-7-8-14-22(13-4-2)15-16-9-11-17(12-10-16)18(19,20)21/h4,9-11,17H,2-3,5-8,12-15H2,1H3.
What are the key properties of N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine?
N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine has a molecular weight of 315.42 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]heptan-1-amine is sourced from PubChem (CID 138518701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).