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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Related Compounds

(2E,6Z)-8-(1,8a-dihydronaphthalen-1-ylmethyl)-N-ethyl-6-fluorodeca-2,6-diene-1,10-diamine
CID 60071983
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
8-(1,8a-dihydronaphthalen-1-ylmethyl)-N-ethyl-6-fluorodeca-2,6-diene-1,10-diamine
CID 72640803
4-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]piperidine
CID 89162763
4-(4-Fluorocyclohexa-1,5-dien-1-yl)piperidine
CID 89358489
2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine
CID 89939516
(Z)-N-ethyl-2-[(2S)-2-fluoropentan-3-yl]pent-3-en-1-amine
CID 90261572
N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine
CID 90831730
4-[1-(2-Fluoroethyl)piperidin-4-yl]hexa-2,4-dien-1-amine
CID 91377758
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
7-fluoro-N,3-dimethyl-4-methylideneocta-5,7-dien-1-amine
CID 123382807

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).