N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine

C16H22FN — CID 167169453

IUPACN-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine
SMILESC=C(C1=CC=C(F)CC1)N(C)C1CC=C(C)CC1
InChIInChI=1S/C16H22FN/c1-12-4-10-16(11-5-12)18(3)13(2)14-6-8-15(17)9-7-14/h4,6,8,16H,2,5,7,9-11H2,1,3H3
InChIKeyQWVVQCQXHJMTHC-UHFFFAOYSA-N
MW247.36 g/mol
LogP4.50
Rot. Bonds3

About N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine

N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine (PubChem CID 167169453) has the molecular formula C16H22FN and a molecular weight of 247.36 g/mol. Its IUPAC name is N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine.

Molecular Properties

Compound NameN-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine
PubChem CID167169453
Molecular FormulaC16H22FN
Molecular Weight247.36 g/mol
Exact Mass247.17
IUPAC NameN-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine
SMILESC=C(C1=CC=C(F)CC1)N(C)C1CC=C(C)CC1
InChIInChI=1S/C16H22FN/c1-12-4-10-16(11-5-12)18(3)13(2)14-6-8-15(17)9-7-14/h4,6,8,16H,2,5,7,9-11H2,1,3H3
InChIKeyQWVVQCQXHJMTHC-UHFFFAOYSA-N
XLogP4.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 54.50
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

Pyridine, 1-butyl-3,5-diethyl-1,2-dihydro-2-propyl-
CID 114238
1-Buta-1,3-dien-2-yl-2-(4-fluoropenta-2,4-dien-2-yl)pyrrolidine
CID 123874356
5-Fluoro-1-(3-methylbut-2-en-2-yl)-2-methylidene-3-propylpyridine
CID 129083998
6-(2,4-difluoro-6-pent-2-enylcyclohexa-1,3-dien-1-yl)-1-pent-2-enyl-2H-pyridine
CID 129156390
(3Z)-N-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-4,5-dimethyl-N-propan-2-yl-3-prop-1-en-2-ylnona-1,3-dien-2-amine
CID 130242943
(3E)-7-(2,4-difluorocyclohexa-1,3-dien-1-yl)-N,N-dimethylocta-3,7-dien-4-amine
CID 130324142
(2E,4Z)-4-ethyl-N-(1-fluorohexan-3-yl)-N-methylhexa-2,4-dien-3-amine
CID 134449399
(2E)-1-fluoro-7-methyl-4,5-dimethylidene-N,N-dipropylocta-2,7-dien-2-amine
CID 135266370
(6E)-6-[(E,2E)-3-ethyl-2-ethylidene-4-methylhex-3-enylidene]-1-[(4-fluoro-4-methylcyclohexyl)methyl]-4-methyl-5-methylidene-2H-pyridine
CID 135295121
(3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine
CID 137484287
N-[(2E,3Z,5Z)-2-ethylidenehepta-3,5-dienyl]-2-fluoro-N-propylcyclohexan-1-amine
CID 139353510
(2E,4Z)-3-N-ethyl-1-fluoro-3-N,13-N,13-N,5-tetramethylpentadeca-2,4-diene-3,13-diamine
CID 139423554

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine?
The IUPAC name of N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine (CID 167169453) is N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine.
What is the SMILES notation for N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine?
The canonical SMILES for N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine is C=C(C1=CC=C(F)CC1)N(C)C1CC=C(C)CC1.
What is the InChIKey of N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine?
The InChIKey is QWVVQCQXHJMTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN/c1-12-4-10-16(11-5-12)18(3)13(2)14-6-8-15(17)9-7-14/h4,6,8,16H,2,5,7,9-11H2,1,3H3.
What are the key properties of N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine?
N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine has a molecular weight of 247.36 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-N,4-dimethylcyclohex-3-en-1-amine is sourced from PubChem (CID 167169453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).