(E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane

C21H37F2N — CID 170647063

IUPAC(E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane
SMILESCC.CCCCCC1CCCC(/N=C(C)/C(C)=C/C(C)(F)F)=C1C
InChIInChI=1S/C19H31F2N.C2H6/c1-6-7-8-10-17-11-9-12-18(15(17)3)22-16(4)14(2)13-19(5,20)21;1-2/h13,17H,6-12H2,1-5H3;1-2H3/b14-13+,22-16+;
InChIKeyRBCMMUYUOAHOSA-SYBIQCQHSA-N
MW341.53 g/mol
LogP7.73
Rot. Bonds7

About (E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane

(E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane (PubChem CID 170647063) has the molecular formula C21H37F2N and a molecular weight of 341.53 g/mol. Its IUPAC name is (E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane.

Molecular Properties

Compound Name(E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane
PubChem CID170647063
Molecular FormulaC21H37F2N
Molecular Weight341.53 g/mol
Exact Mass341.29
IUPAC Name(E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane
SMILESCC.CCCCCC1CCCC(/N=C(C)/C(C)=C/C(C)(F)F)=C1C
InChIInChI=1S/C19H31F2N.C2H6/c1-6-7-8-10-17-11-9-12-18(15(17)3)22-16(4)14(2)13-19(5,20)21;1-2/h13,17H,6-12H2,1-5H3;1-2H3/b14-13+,22-16+;
InChIKeyRBCMMUYUOAHOSA-SYBIQCQHSA-N
XLogP7.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.53
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[4-(trifluoromethyl)cyclohexen-1-yl]ethanimine
CID 123865859
(4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine
CID 129066325
(3E,5E)-5-cyclopenta-1,4-dien-1-yl-3-(1,1-difluoroethyl)-N-(2,4-dimethylpenta-1,3-dien-3-yl)hepta-3,5-dien-2-imine;2-methyl-5-propyloctane
CID 144037319
(Z)-5-butyl-1,1-difluoro-4-[(Z)-3-methylpent-1-enyl]-N-pent-1-en-2-yldec-3-en-2-imine
CID 155441645
2-methylpropane;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4-methylcyclohexyl)hex-3-en-2-imine
CID 168907083
(3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine
CID 169114371
6-(4,4-Difluorocyclohexen-1-yl)-3-methyl-2,3,4,5-tetrahydropyridine
CID 169750390
N-[(E)-3-[4-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methylpent-2-en-2-yl]-3-methyl-3-propylhexan-2-imine
CID 144915556
N-cyclohexyl-10-methyl-6-methylidene-3-(trifluoromethyl)undec-9-en-2-imine
CID 162565601
(E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine
CID 170647064
N-[(4E)-6-cyclohexyl-5-ethenyl-2-methylhepta-2,4,6-trien-3-yl]-5,5-difluorohexan-2-imine
CID 178044043
4-Hepta-2,4-dien-4-yl-2-hept-1-en-2-yl-6-pent-4-enyl-3,4-dihydropyridine
CID 123287010

Frequently Asked Questions

What is the IUPAC name of (E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane?
The IUPAC name of (E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane (CID 170647063) is (E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane.
What is the SMILES notation for (E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane?
The canonical SMILES for (E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane is CC.CCCCCC1CCCC(/N=C(C)/C(C)=C/C(C)(F)F)=C1C.
What is the InChIKey of (E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane?
The InChIKey is RBCMMUYUOAHOSA-SYBIQCQHSA-N. The full InChI is InChI=1S/C19H31F2N.C2H6/c1-6-7-8-10-17-11-9-12-18(15(17)3)22-16(4)14(2)13-19(5,20)21;1-2/h13,17H,6-12H2,1-5H3;1-2H3/b14-13+,22-16+;.
What are the key properties of (E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane?
(E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane has a molecular weight of 341.53 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine;ethane is sourced from PubChem (CID 170647063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).