N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine

C17H26FN — CID 126583499

IUPACN-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine
SMILESC=C(C)C1C(F)=CC=CC1/C=C/CNCCCCC
InChIInChI=1S/C17H26FN/c1-4-5-6-12-19-13-8-10-15-9-7-11-16(18)17(15)14(2)3/h7-11,15,17,19H,2,4-6,12-13H2,1,3H3/b10-8+
InChIKeyLLACHYBLRBARKS-CSKARUKUSA-N
MW263.40 g/mol
LogP4.55
Rot. Bonds8

About N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine

N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine (PubChem CID 126583499) has the molecular formula C17H26FN and a molecular weight of 263.40 g/mol. Its IUPAC name is N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine.

Molecular Properties

Compound NameN-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine
PubChem CID126583499
Molecular FormulaC17H26FN
Molecular Weight263.40 g/mol
Exact Mass263.20
IUPAC NameN-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine
SMILESC=C(C)C1C(F)=CC=CC1/C=C/CNCCCCC
InChIInChI=1S/C17H26FN/c1-4-5-6-12-19-13-8-10-15-9-7-11-16(18)17(15)14(2)3/h7-11,15,17,19H,2,4-6,12-13H2,1,3H3/b10-8+
InChIKeyLLACHYBLRBARKS-CSKARUKUSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 54.55
H-Bond Donors ≤ 51
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-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine?
The IUPAC name of N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine (CID 126583499) is N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine.
What is the SMILES notation for N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine?
The canonical SMILES for N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine is C=C(C)C1C(F)=CC=CC1/C=C/CNCCCCC.
What is the InChIKey of N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine?
The InChIKey is LLACHYBLRBARKS-CSKARUKUSA-N. The full InChI is InChI=1S/C17H26FN/c1-4-5-6-12-19-13-8-10-15-9-7-11-16(18)17(15)14(2)3/h7-11,15,17,19H,2,4-6,12-13H2,1,3H3/b10-8+.
What are the key properties of N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine?
N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine has a molecular weight of 263.40 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine is sourced from PubChem (CID 126583499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).