N-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine

C17H25F2N — CID 166734820

IUPACN-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine
SMILESC=C(NC(CCC)C(=C)C)C1C=CC=C(CC(F)F)C1
InChIInChI=1S/C17H25F2N/c1-5-7-16(12(2)3)20-13(4)15-9-6-8-14(10-15)11-17(18)19/h6,8-9,15-17,20H,2,4-5,7,10-11H2,1,3H3
InChIKeyGCCOWCKAPREFBV-UHFFFAOYSA-N
MW281.39 g/mol
LogP4.99
Rot. Bonds8

About N-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine

N-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine (PubChem CID 166734820) has the molecular formula C17H25F2N and a molecular weight of 281.39 g/mol. Its IUPAC name is N-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine.

Molecular Properties

Compound NameN-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine
PubChem CID166734820
Molecular FormulaC17H25F2N
Molecular Weight281.39 g/mol
Exact Mass281.20
IUPAC NameN-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine
SMILESC=C(NC(CCC)C(=C)C)C1C=CC=C(CC(F)F)C1
InChIInChI=1S/C17H25F2N/c1-5-7-16(12(2)3)20-13(4)15-9-6-8-14(10-15)11-17(18)19/h6,8-9,15-17,20H,2,4-5,7,10-11H2,1,3H3
InChIKeyGCCOWCKAPREFBV-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2,6-dimethyl-2,3,5,7-tetrahydro-1H-quinoline
CID 54444424
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
(3E,6Z)-3-ethylidene-4-methylidene-5-propan-2-ylidene-N-(2,2,2-trifluoroethyl)nona-1,6,8-trien-2-amine
CID 88278299
(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
N-[(5Z,6E)-6-(aminomethylidene)-3-[5-(difluoromethyl)-1,2,3,4-tetrahydropyridin-3-yl]-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085449
N-[(5Z,6E)-3-[(Z)-2-amino-1,1-difluorohept-2-en-4-yl]-6-(aminomethylidene)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085563
4-[[1-[3,5-Bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethenylamino]methyl]cyclohexan-1-amine
CID 89119274
1-N-(3,3-difluorobutan-2-yl)-1,2,8,8a-tetrahydronaphthalene-1,8-diamine
CID 89636877
8-N-(3,3-difluorobutan-2-yl)-1,8a-dihydronaphthalene-1,8-diamine
CID 89637017
N-(2-ethylhexyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 117695513
6-(1,1-Difluoroethyl)-4-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 118357208
(4S)-4-fluoro-5-methyl-N-(2-methylcyclopenten-1-yl)cyclohex-2-en-1-amine
CID 118616262

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine?
The IUPAC name of N-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine (CID 166734820) is N-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine.
What is the SMILES notation for N-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine?
The canonical SMILES for N-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine is C=C(NC(CCC)C(=C)C)C1C=CC=C(CC(F)F)C1.
What is the InChIKey of N-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine?
The InChIKey is GCCOWCKAPREFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N/c1-5-7-16(12(2)3)20-13(4)15-9-6-8-14(10-15)11-17(18)19/h6,8-9,15-17,20H,2,4-5,7,10-11H2,1,3H3.
What are the key properties of N-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine?
N-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine has a molecular weight of 281.39 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(2,2-difluoroethyl)cyclohexa-2,4-dien-1-yl]ethenyl]-2-methylhex-1-en-3-amine is sourced from PubChem (CID 166734820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).