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

C16H31F2N — CID 143342855

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
InChIInChI=1S/C12H19F2N.2C2H6/c1-6-8-10(9(3)15-5)11(7-2)12(4,13)14;2*1-2/h6-9,15H,2H2,1,3-5H3;2*1-2H3/b8-6-,11-10-;;
InChIKeyXAESIERFKFLPIM-DWRFMRTHSA-N
MW275.43 g/mol
LogP5.36
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 143342855) has the molecular formula C16H31F2N and a molecular weight of 275.43 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 CID143342855
Molecular FormulaC16H31F2N
Molecular Weight275.43 g/mol
Exact Mass275.24
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
InChIInChI=1S/C12H19F2N.2C2H6/c1-6-8-10(9(3)15-5)11(7-2)12(4,13)14;2*1-2/h6-9,15H,2H2,1,3-5H3;2*1-2H3/b8-6-,11-10-;;
InChIKeyXAESIERFKFLPIM-DWRFMRTHSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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 143342855) 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.
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 XAESIERFKFLPIM-DWRFMRTHSA-N. The full InChI is InChI=1S/C12H19F2N.2C2H6/c1-6-8-10(9(3)15-5)11(7-2)12(4,13)14;2*1-2/h6-9,15H,2H2,1,3-5H3;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?
(3Z)-4-(1,1-difluoroethyl)-N-methyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-2-amine;ethane has a molecular weight of 275.43 g/mol, XLogP of 5.36, 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 143342855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).