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

C18H37F2N — CID 143601857

IUPAC(3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane
SMILESC=C/C(=C(\C=C/C)C(C)NC)C(C)(F)F.CC.CC.CC
InChIInChI=1S/C12H19F2N.3C2H6/c1-6-8-10(9(3)15-5)11(7-2)12(4,13)14;3*1-2/h6-9,15H,2H2,1,3-5H3;3*1-2H3/b8-6-,11-10-;;;
InChIKeyCPYLNIYQRALBIE-MDCMDKONSA-N
MW305.50 g/mol
LogP6.39
Rot. Bonds5

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

(3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane (PubChem CID 143601857) has the molecular formula C18H37F2N and a molecular weight of 305.50 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.

Molecular Properties

Compound Name(3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane
PubChem CID143601857
Molecular FormulaC18H37F2N
Molecular Weight305.50 g/mol
Exact Mass305.29
IUPAC Name(3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane
SMILESC=C/C(=C(\C=C/C)C(C)NC)C(C)(F)F.CC.CC.CC
InChIInChI=1S/C12H19F2N.3C2H6/c1-6-8-10(9(3)15-5)11(7-2)12(4,13)14;3*1-2/h6-9,15H,2H2,1,3-5H3;3*1-2H3/b8-6-,11-10-;;;
InChIKeyCPYLNIYQRALBIE-MDCMDKONSA-N
XLogP6.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.50
LogP ≤ 56.39
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

(3E,5Z)-4-butan-2-yl-3-(1,1-difluoroethyl)hepta-1,3,5-triene;ethane
CID 145471831
ethane;(2Z)-3-(trifluoromethyl)penta-2,4-dien-2-ol
CID 145372548
(3E,5Z)-3-propan-2-yl-2,4-bis(trifluoromethyl)hepta-1,3,5-triene
CID 162429980
N-methyl-3-prop-1-enylhex-3-en-2-amine
CID 123966839
4,4-difluoro-3-methylidenepent-1-ene
CID 134189275
4,4-difluoropent-1-en-3-one
CID 89392918
1,1-difluoro-2-(trifluoromethyl)buta-1,3-diene
CID 15204769
(3Z,5Z,7Z)-6-propan-2-yl-5-prop-1-en-2-ylnona-1,3,5,7-tetraene
CID 145184393
(3E,5Z)-3-tert-butyl-4-(2-tert-butylsulfanylprop-2-enyl)hepta-1,3,5-triene
CID 134232876
N-[(1Z,3Z)-1-chloro-2-(trifluoromethyl)penta-1,3-dienyl]methanimine
CID 162583769
(3Z)-N-methyl-3-(methylideneamino)hexa-3,5-dien-2-amine
CID 145477828
(5Z)-3,4-dimethylidenehepta-1,5-diene;ethane
CID 145140668

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?
The IUPAC name of (3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane (CID 143601857) is (3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane.
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?
The canonical SMILES for (3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane is C=C/C(=C(\C=C/C)C(C)NC)C(C)(F)F.CC.CC.CC.
What is the InChIKey of (3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane?
The InChIKey is CPYLNIYQRALBIE-MDCMDKONSA-N. The full InChI is InChI=1S/C12H19F2N.3C2H6/c1-6-8-10(9(3)15-5)11(7-2)12(4,13)14;3*1-2/h6-9,15H,2H2,1,3-5H3;3*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?
(3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane has a molecular weight of 305.50 g/mol, XLogP of 6.39, 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 is sourced from PubChem (CID 143601857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).