(3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane

C19H39F2N — CID 143601955

IUPAC(3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane
SMILESC=C/C(=C(\C=C/C)C(C)NC)C(C)(F)F.CC.CC.CCC
InChIInChI=1S/C12H19F2N.C3H8.2C2H6/c1-6-8-10(9(3)15-5)11(7-2)12(4,13)14;1-3-2;2*1-2/h6-9,15H,2H2,1,3-5H3;3H2,1-2H3;2*1-2H3/b8-6-,11-10-;;;
InChIKeyDRGQLPMTFYPKFB-MDCMDKONSA-N
MW319.52 g/mol
LogP6.78
Rot. Bonds5

About (3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane

(3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane (PubChem CID 143601955) has the molecular formula C19H39F2N and a molecular weight of 319.52 g/mol. Its IUPAC name is (3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane.

Molecular Properties

Compound Name(3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane
PubChem CID143601955
Molecular FormulaC19H39F2N
Molecular Weight319.52 g/mol
Exact Mass319.31
IUPAC Name(3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane
SMILESC=C/C(=C(\C=C/C)C(C)NC)C(C)(F)F.CC.CC.CCC
InChIInChI=1S/C12H19F2N.C3H8.2C2H6/c1-6-8-10(9(3)15-5)11(7-2)12(4,13)14;1-3-2;2*1-2/h6-9,15H,2H2,1,3-5H3;3H2,1-2H3;2*1-2H3/b8-6-,11-10-;;;
InChIKeyDRGQLPMTFYPKFB-MDCMDKONSA-N
XLogP6.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.52
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8,8,8-trifluoro-N,7-dimethyl-5-(trifluoromethyl)octa-3,5-dien-2-amine
CID 91460499
(E,2R)-4-fluoro-N-methyl-3-methylidenehex-4-en-2-amine
CID 117854387
(2R,3E)-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]hexa-3,5-dien-2-amine
CID 124095422
(Z,4E)-4-[(E)-dec-3-enylidene]-N-[(2E)-2-ethenylpenta-2,4-dienyl]-N'-[(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-trienyl]pent-2-ene-1,5-diamine
CID 126659142
6-Chloro-2-ethyl-5-(trifluoromethyl)-1,2-dihydropyridine
CID 126670999
(3Z)-N-methyl-2-methylidene-5-(trifluoromethyl)hexa-3,5-dien-1-amine
CID 126710459
(2Z,3E)-5-N-[(3E,5Z)-3-[(E)-2-amino-2-fluoroethenyl]-5-methylhepta-3,5-dien-2-yl]-2-[(E)-3-(trifluoromethyl)hex-2-enylidene]hexa-3,5-diene-1,5-diamine
CID 129089637
(2E,3Z)-N-(2,2-difluoroethyl)-2-ethylidenehexa-3,5-dien-1-amine
CID 129116402
(E)-N-ethyl-7,7,7-trifluoro-6-methyl-4-methylidenehept-5-en-2-amine
CID 129302973
(Z,5Z)-2-N-(2,2-difluorobutyl)-5-ethylidene-8-fluoro-2-N-methyloct-3-ene-2,7-diamine
CID 129313875
(3Z)-1,1,1-trifluoro-N,5-dimethylhexa-3,5-dien-2-amine
CID 130242942
(2Z,7E)-9,9,9-trifluoro-N,8-dimethylnona-2,5,7-trien-4-amine
CID 134365692

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane?
The IUPAC name of (3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane (CID 143601955) is (3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane.
What is the SMILES notation for (3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane?
The canonical SMILES for (3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane is C=C/C(=C(\C=C/C)C(C)NC)C(C)(F)F.CC.CC.CCC.
What is the InChIKey of (3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane?
The InChIKey is DRGQLPMTFYPKFB-MDCMDKONSA-N. The full InChI is InChI=1S/C12H19F2N.C3H8.2C2H6/c1-6-8-10(9(3)15-5)11(7-2)12(4,13)14;1-3-2;2*1-2/h6-9,15H,2H2,1,3-5H3;3H2,1-2H3;2*1-2H3/b8-6-,11-10-;;;.
What are the key properties of (3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane?
(3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane has a molecular weight of 319.52 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane;propane is sourced from PubChem (CID 143601955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).