1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine

C16H24F2N2 — CID 166670504

IUPAC1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine
SMILESC=C/C=c1/[nH]cc(CC(NC)C(F)(F)CCC)/c1=C/C
InChIInChI=1S/C16H24F2N2/c1-5-8-14-13(7-3)12(11-20-14)10-15(19-4)16(17,18)9-6-2/h5,7-8,11,15,19-20H,1,6,9-10H2,2-4H3/b13-7-,14-8+
InChIKeyZJJJPSUQVHJBSY-MFUUIURDSA-N
MW282.38 g/mol
LogP2.35
Rot. Bonds7

About 1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine

1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine (PubChem CID 166670504) has the molecular formula C16H24F2N2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine.

Molecular Properties

Compound Name1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine
PubChem CID166670504
Molecular FormulaC16H24F2N2
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine
SMILESC=C/C=c1/[nH]cc(CC(NC)C(F)(F)CCC)/c1=C/C
InChIInChI=1S/C16H24F2N2/c1-5-8-14-13(7-3)12(11-20-14)10-15(19-4)16(17,18)9-6-2/h5,7-8,11,15,19-20H,1,6,9-10H2,2-4H3/b13-7-,14-8+
InChIKeyZJJJPSUQVHJBSY-MFUUIURDSA-N
XLogP2.35
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine?
The IUPAC name of 1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine (CID 166670504) is 1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine.
What is the SMILES notation for 1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine?
The canonical SMILES for 1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine is C=C/C=c1/[nH]cc(CC(NC)C(F)(F)CCC)/c1=C/C.
What is the InChIKey of 1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine?
The InChIKey is ZJJJPSUQVHJBSY-MFUUIURDSA-N. The full InChI is InChI=1S/C16H24F2N2/c1-5-8-14-13(7-3)12(11-20-14)10-15(19-4)16(17,18)9-6-2/h5,7-8,11,15,19-20H,1,6,9-10H2,2-4H3/b13-7-,14-8+.
What are the key properties of 1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine?
1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine has a molecular weight of 282.38 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z,5E)-4-ethylidene-5-prop-2-enylidene-1H-pyrrol-3-yl]-3,3-difluoro-N-methylhexan-2-amine is sourced from PubChem (CID 166670504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).