(2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole

C22H31F2N — CID 135294797

IUPAC(2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole
SMILESC=C(C)/C(C(=C)/C=C1\CC=CN1CC1CCC(F)(F)CC1)=C(/C)CC
InChIInChI=1S/C22H31F2N/c1-6-17(4)21(16(2)3)18(5)14-20-8-7-13-25(20)15-19-9-11-22(23,24)12-10-19/h7,13-14,19H,2,5-6,8-12,15H2,1,3-4H3/b20-14+,21-17+
InChIKeyCDANYTJARDDXIW-PQBPFAQHSA-N
MW347.49 g/mol
LogP6.77
Rot. Bonds6

About (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole

(2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole (PubChem CID 135294797) has the molecular formula C22H31F2N and a molecular weight of 347.49 g/mol. Its IUPAC name is (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole.

Molecular Properties

Compound Name(2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole
PubChem CID135294797
Molecular FormulaC22H31F2N
Molecular Weight347.49 g/mol
Exact Mass347.24
IUPAC Name(2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole
SMILESC=C(C)/C(C(=C)/C=C1\CC=CN1CC1CCC(F)(F)CC1)=C(/C)CC
InChIInChI=1S/C22H31F2N/c1-6-17(4)21(16(2)3)18(5)14-20-8-7-13-25(20)15-19-9-11-22(23,24)12-10-19/h7,13-14,19H,2,5-6,8-12,15H2,1,3-4H3/b20-14+,21-17+
InChIKeyCDANYTJARDDXIW-PQBPFAQHSA-N
XLogP6.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.49
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[5,6-Dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine
CID 91378151
(3E)-N-[(2S)-4-[(1S,5R)-3,5-difluorocyclohex-3-en-1-yl]butan-2-yl]-6-methyl-N-prop-2-enylhepta-1,3-dien-3-amine
CID 122647527
1,2,4,4-Tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium
CID 123826438
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
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylidene-3-(3-methyl-2-prop-1-en-2-ylpentyl)octa-1,3,6-trien-2-amine
CID 132123939
(7Z)-3-ethyl-N,7,8-trimethyl-N-(trifluoromethyl)deca-1,7,9-trien-2-amine
CID 132173408
1-[3-Methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole
CID 134345660
(2E)-1-[(4,4-difluorocyclohexyl)methyl]-4-(4-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)-2-[2-(2,5,6-trimethylcyclohexa-1,5-dien-1-yl)prop-2-enylidene]-3H-pyrrole
CID 135294803
(2E)-3-[(3E)-3-[1-[(4,4-difluorocyclohexyl)methyl]-3H-pyrrol-2-ylidene]prop-1-en-2-yl]-N,4-dimethylpenta-2,4-dien-2-amine
CID 135294948
(2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(2Z)-2-ethylidene-4,7,8-trimethylnon-7-enylidene]-3-methylidene-4-[(3E)-penta-1,3-dien-3-yl]pyrrolidine
CID 135294954
(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

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole?
The IUPAC name of (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole (CID 135294797) is (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole.
What is the SMILES notation for (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole?
The canonical SMILES for (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole is C=C(C)/C(C(=C)/C=C1\CC=CN1CC1CCC(F)(F)CC1)=C(/C)CC.
What is the InChIKey of (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole?
The InChIKey is CDANYTJARDDXIW-PQBPFAQHSA-N. The full InChI is InChI=1S/C22H31F2N/c1-6-17(4)21(16(2)3)18(5)14-20-8-7-13-25(20)15-19-9-11-22(23,24)12-10-19/h7,13-14,19H,2,5-6,8-12,15H2,1,3-4H3/b20-14+,21-17+.
What are the key properties of (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole?
(2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole has a molecular weight of 347.49 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[(4,4-difluorocyclohexyl)methyl]-2-[(E)-4-methyl-2-methylidene-3-prop-1-en-2-ylhex-3-enylidene]-3H-pyrrole is sourced from PubChem (CID 135294797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).