(2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine

C13H23F2N — CID 145011955

IUPAC(2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine
SMILESC/C(=C\C=C(/C)C(C)(F)F)CN(C)C(C)C
InChIInChI=1S/C13H23F2N/c1-10(2)16(6)9-11(3)7-8-12(4)13(5,14)15/h7-8,10H,9H2,1-6H3/b11-7+,12-8+
InChIKeyKSTNGDZCCKOWGF-MKICQXMISA-N
MW231.33 g/mol
LogP3.87
Rot. Bonds5

About (2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine

(2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine (PubChem CID 145011955) has the molecular formula C13H23F2N and a molecular weight of 231.33 g/mol. Its IUPAC name is (2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine.

Molecular Properties

Compound Name(2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine
PubChem CID145011955
Molecular FormulaC13H23F2N
Molecular Weight231.33 g/mol
Exact Mass231.18
IUPAC Name(2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine
SMILESC/C(=C\C=C(/C)C(C)(F)F)CN(C)C(C)C
InChIInChI=1S/C13H23F2N/c1-10(2)16(6)9-11(3)7-8-12(4)13(5,14)15/h7-8,10H,9H2,1-6H3/b11-7+,12-8+
InChIKeyKSTNGDZCCKOWGF-MKICQXMISA-N
XLogP3.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine with MolForge

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Related Compounds

(Z)-5-[bis(trifluoromethyl)boranyl]-N,N-diethyl-4-methylpent-3-en-2-amine
CID 134906534
4-cyclohexa-1,5-dien-1-yl-N,N-diethyl-2-fluorocyclohexa-2,4-dien-1-amine
CID 69078269
(2E)-2-[(Z)-3-fluoroprop-1-enyl]-N,N-dimethylpenta-2,4-dien-1-amine
CID 89502908
2-ethenyl-N-prop-2-enyl-N-(1,1,1-trifluorobut-3-yn-2-yl)but-2-en-1-amine
CID 91611787
2-ethyl-1,6-dimethyl-4-(trifluoromethyl)-2H-pyridine
CID 123161901
6,6,6-trifluoro-N,4-dimethyl-N-propylhex-3-en-1-amine
CID 123519237
1-N,1-N,2-N-trimethyl-2-N-[2-(1,1,1-trifluoropropan-2-yl)penta-2,4-dienyl]propane-1,2-diamine
CID 123953279
1-propan-2-yl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 127668747
5-(difluoromethyl)-3-ethenyl-2-methylidene-1-[(E)-3-methylpent-2-en-2-yl]pyridine
CID 129083859
(3Z,5E)-N-methyl-2-methylidene-5-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)hepta-3,5-dien-1-amine
CID 130242890
(E)-4,4,4-trifluoro-N,N,3-trimethyl-2-prop-1-en-2-ylbut-2-en-1-amine
CID 134466317
1,5-dimethyl-2-(1,1,2-trifluoroethyl)-2H-pyridine
CID 134534340

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine?
The IUPAC name of (2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine (CID 145011955) is (2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine.
What is the SMILES notation for (2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine?
The canonical SMILES for (2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine is C/C(=C\C=C(/C)C(C)(F)F)CN(C)C(C)C.
What is the InChIKey of (2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine?
The InChIKey is KSTNGDZCCKOWGF-MKICQXMISA-N. The full InChI is InChI=1S/C13H23F2N/c1-10(2)16(6)9-11(3)7-8-12(4)13(5,14)15/h7-8,10H,9H2,1-6H3/b11-7+,12-8+.
What are the key properties of (2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine?
(2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine has a molecular weight of 231.33 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6,6-difluoro-N,2,5-trimethyl-N-propan-2-ylhepta-2,4-dien-1-amine is sourced from PubChem (CID 145011955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).