(Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine

C22H35F2N — CID 134293638

IUPAC(Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine
SMILESC=C(/C=C(\C=C/C)C(C)(F)F)NC/C=C(\C=C/C)C(CCC)CCC
InChIInChI=1S/C22H35F2N/c1-7-11-19(12-8-2)20(13-9-3)15-16-25-18(5)17-21(14-10-4)22(6,23)24/h9-10,13-15,17,19,25H,5,7-8,11-12,16H2,1-4,6H3/b13-9-,14-10-,20-15+,21-17+
InChIKeyUBSLZZPMNIYZDX-WVAVUKNRSA-N
MW351.53 g/mol
LogP6.97
Rot. Bonds12

About (Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine

(Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine (PubChem CID 134293638) has the molecular formula C22H35F2N and a molecular weight of 351.53 g/mol. Its IUPAC name is (Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine.

Molecular Properties

Compound Name(Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine
PubChem CID134293638
Molecular FormulaC22H35F2N
Molecular Weight351.53 g/mol
Exact Mass351.27
IUPAC Name(Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine
SMILESC=C(/C=C(\C=C/C)C(C)(F)F)NC/C=C(\C=C/C)C(CCC)CCC
InChIInChI=1S/C22H35F2N/c1-7-11-19(12-8-2)20(13-9-3)15-16-25-18(5)17-21(14-10-4)22(6,23)24/h9-10,13-15,17,19,25H,5,7-8,11-12,16H2,1-4,6H3/b13-9-,14-10-,20-15+,21-17+
InChIKeyUBSLZZPMNIYZDX-WVAVUKNRSA-N
XLogP6.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 56.97
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

(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
N-(2-ethylhexyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 117695513
3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine
CID 123464797
5-(difluoromethyl)-N-ethenyl-4-ethylcyclohexa-1,5-dien-1-amine
CID 130321083
(7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine
CID 139423605
7,7-difluoro-4-methyl-3-methylidene-N-prop-2-enyloct-1-en-2-amine;3-methylbut-1-ene
CID 143142075
N,4-dimethylpenta-1,3-dien-3-amine;(3Z,5Z)-5-ethylhepta-1,3,5-triene;2-methyl-4-methylidene-5-propyloct-2-ene;1-methyl-4-(trifluoromethyl)cyclohexane;propane
CID 145499496
N-[1-[4-[(E)-but-2-en-2-yl]cyclohexa-1,3-dien-1-yl]ethenyl]-2-ethyl-4-fluoro-4-methylpentan-1-amine
CID 146578963
(3E,5Z)-N-(2-fluoro-2-methylpropyl)-3,9-dimethyl-6-prop-1-en-2-yldodeca-1,3,5-trien-2-amine
CID 155002025
(3E,5Z)-N-[3-[(1S)-3-[(Z)-but-1-enyl]-1-methylcyclobut-2-en-1-yl]propyl]-7-fluoro-2-methylocta-1,3,5-trien-4-amine
CID 156519348
4-[(1E,3Z,5E)-4-methyl-5-(3,4,5-trimethylcyclohepta-1,3,6-trien-1-yl)octa-1,3,5,7-tetraenyl]-6-(trifluoromethyl)-1,2-dihydropyridine
CID 166656490
(3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine
CID 166656535

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine?
The IUPAC name of (Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine (CID 134293638) is (Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine.
What is the SMILES notation for (Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine?
The canonical SMILES for (Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine is C=C(/C=C(\C=C/C)C(C)(F)F)NC/C=C(\C=C/C)C(CCC)CCC.
What is the InChIKey of (Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine?
The InChIKey is UBSLZZPMNIYZDX-WVAVUKNRSA-N. The full InChI is InChI=1S/C22H35F2N/c1-7-11-19(12-8-2)20(13-9-3)15-16-25-18(5)17-21(14-10-4)22(6,23)24/h9-10,13-15,17,19,25H,5,7-8,11-12,16H2,1-4,6H3/b13-9-,14-10-,20-15+,21-17+.
What are the key properties of (Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine?
(Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine has a molecular weight of 351.53 g/mol, XLogP of 6.97, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(3E,5Z)-4-(1,1-difluoroethyl)hepta-1,3,5-trien-2-yl]-3-[(Z)-prop-1-enyl]-4-propylhept-2-en-1-amine is sourced from PubChem (CID 134293638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).