(E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine

C13H10F17N — CID 134881350

IUPAC(E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine
SMILESCCCCNC(/C(=C(\F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F17N/c1-2-3-4-31-8(12(25,26)27,13(28,29)30)5(6(14)9(16,17)18)7(15,10(19,20)21)11(22,23)24/h31H,2-4H2,1H3/b6-5-
InChIKeyMVJRRKNRIRFXGM-WAYWQWQTSA-N
MW503.20 g/mol
LogP6.86
Rot. Bonds6

About (E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine

(E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine (PubChem CID 134881350) has the molecular formula C13H10F17N and a molecular weight of 503.20 g/mol. Its IUPAC name is (E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine.

Molecular Properties

Compound Name(E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine
PubChem CID134881350
Molecular FormulaC13H10F17N
Molecular Weight503.20 g/mol
Exact Mass503.05
IUPAC Name(E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine
SMILESCCCCNC(/C(=C(\F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F17N/c1-2-3-4-31-8(12(25,26)27,13(28,29)30)5(6(14)9(16,17)18)7(15,10(19,20)21)11(22,23)24/h31H,2-4H2,1H3/b6-5-
InChIKeyMVJRRKNRIRFXGM-WAYWQWQTSA-N
XLogP6.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.20
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine with MolForge

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Related Compounds

3,4-dimethyl-6,6-bis(trifluoromethyl)-2,5-dihydro-1H-pyridine
CID 23233577
(E)-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-N-methyl-2-(trifluoromethyl)pent-3-en-2-amine
CID 134881216
(E)-N-ethyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine
CID 134881266
(E)-N-ethyl-1,1,1,2,2,5,6,6,6-nonafluoro-3,4-bis(trifluoromethyl)hex-4-en-3-amine
CID 21732845
2-(difluoromethylidene)-1,1,3,3,4,5,5,5-octafluoro-N-propyl-4-(trifluoromethyl)pentan-1-amine
CID 19761937
6-(Difluoromethyl)-4-methyl-5-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 170613360
6-(Difluoromethyl)-4-ethyl-5-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 170613718
N,3-diethyl-2,4-dimethylpent-3-en-2-amine
CID 123763705
3,4-Diethyl-5,5-dimethyl-1,2-dihydropyrrole
CID 174824363

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine?
The IUPAC name of (E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine (CID 134881350) is (E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine.
What is the SMILES notation for (E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine?
The canonical SMILES for (E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine is CCCCNC(/C(=C(\F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine?
The InChIKey is MVJRRKNRIRFXGM-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H10F17N/c1-2-3-4-31-8(12(25,26)27,13(28,29)30)5(6(14)9(16,17)18)7(15,10(19,20)21)11(22,23)24/h31H,2-4H2,1H3/b6-5-.
What are the key properties of (E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine?
(E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine has a molecular weight of 503.20 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)pent-3-en-2-amine is sourced from PubChem (CID 134881350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).