(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine

C13H21F2N — CID 138527453

IUPAC(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine
SMILESC=C(C)/C(=C\C=C(\N)C(C)CC)C(C)(F)F
InChIInChI=1S/C13H21F2N/c1-6-10(4)12(16)8-7-11(9(2)3)13(5,14)15/h7-8,10H,2,6,16H2,1,3-5H3/b11-7+,12-8+
InChIKeyTYFMXJHQIVGUGX-MKICQXMISA-N
MW229.31 g/mol
LogP4.03
Rot. Bonds5

About (4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine

(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine (PubChem CID 138527453) has the molecular formula C13H21F2N and a molecular weight of 229.31 g/mol. Its IUPAC name is (4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine.

Molecular Properties

Compound Name(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine
PubChem CID138527453
Molecular FormulaC13H21F2N
Molecular Weight229.31 g/mol
Exact Mass229.16
IUPAC Name(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine
SMILESC=C(C)/C(=C\C=C(\N)C(C)CC)C(C)(F)F
InChIInChI=1S/C13H21F2N/c1-6-10(4)12(16)8-7-11(9(2)3)13(5,14)15/h7-8,10H,2,6,16H2,1,3-5H3/b11-7+,12-8+
InChIKeyTYFMXJHQIVGUGX-MKICQXMISA-N
XLogP4.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 54.03
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

5-(1,1-Difluoroethyl)cyclohexa-1,3-dien-1-amine
CID 68342203
3,5-Difluoro-5,6-dimethylcyclohexa-1,3-dien-1-amine
CID 69711831
(2Z,4Z)-5-ethenyl-1,1,1-trifluoroocta-2,4-dien-2-amine
CID 88963377
5,6-Dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 89073739
6-Methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 89073819
6-Methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 89074118
(3E,5Z)-4-(difluoromethyl)-5-ethylocta-3,5,7-trien-3-amine
CID 89205391
(6R)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylcyclohexa-1,3-dien-1-amine
CID 89555619
4-Methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 90005370
(4S)-4-fluoro-3,5-dimethylcyclohexa-1,5-dien-1-amine
CID 118616269
(3Z,5E,7Z)-2-methyl-6-(trifluoromethyl)nona-3,5,7-trien-3-amine
CID 126695394
3,6-Dimethyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 129065695

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine?
The IUPAC name of (4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine (CID 138527453) is (4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine.
What is the SMILES notation for (4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine?
The canonical SMILES for (4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine is C=C(C)/C(=C\C=C(\N)C(C)CC)C(C)(F)F.
What is the InChIKey of (4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine?
The InChIKey is TYFMXJHQIVGUGX-MKICQXMISA-N. The full InChI is InChI=1S/C13H21F2N/c1-6-10(4)12(16)8-7-11(9(2)3)13(5,14)15/h7-8,10H,2,6,16H2,1,3-5H3/b11-7+,12-8+.
What are the key properties of (4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine?
(4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine has a molecular weight of 229.31 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-7-(1,1-difluoroethyl)-3,8-dimethylnona-4,6,8-trien-4-amine is sourced from PubChem (CID 138527453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).