(2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine

C15H26F3N3 — CID 147285372

IUPAC(2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine
SMILESC=C(C)/C=C(\N[C@H](C)N(C)/C(=C\CC)C(F)(F)F)[C@H](C)N
InChIInChI=1S/C15H26F3N3/c1-7-8-14(15(16,17)18)21(6)12(5)20-13(11(4)19)9-10(2)3/h8-9,11-12,20H,2,7,19H2,1,3-6H3/b13-9-,14-8-/t11-,12-/m0/s1
InChIKeyCTDAPDGIMQNRRH-GADZREAQSA-N
MW305.39 g/mol
LogP3.52
Rot. Bonds7

About (2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine

(2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine (PubChem CID 147285372) has the molecular formula C15H26F3N3 and a molecular weight of 305.39 g/mol. Its IUPAC name is (2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine.

Molecular Properties

Compound Name(2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine
PubChem CID147285372
Molecular FormulaC15H26F3N3
Molecular Weight305.39 g/mol
Exact Mass305.21
IUPAC Name(2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine
SMILESC=C(C)/C=C(\N[C@H](C)N(C)/C(=C\CC)C(F)(F)F)[C@H](C)N
InChIInChI=1S/C15H26F3N3/c1-7-8-14(15(16,17)18)21(6)12(5)20-13(11(4)19)9-10(2)3/h8-9,11-12,20H,2,7,19H2,1,3-6H3/b13-9-,14-8-/t11-,12-/m0/s1
InChIKeyCTDAPDGIMQNRRH-GADZREAQSA-N
XLogP3.52
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine?
The IUPAC name of (2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine (CID 147285372) is (2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine.
What is the SMILES notation for (2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine?
The canonical SMILES for (2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine is C=C(C)/C=C(\N[C@H](C)N(C)/C(=C\CC)C(F)(F)F)[C@H](C)N.
What is the InChIKey of (2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine?
The InChIKey is CTDAPDGIMQNRRH-GADZREAQSA-N. The full InChI is InChI=1S/C15H26F3N3/c1-7-8-14(15(16,17)18)21(6)12(5)20-13(11(4)19)9-10(2)3/h8-9,11-12,20H,2,7,19H2,1,3-6H3/b13-9-,14-8-/t11-,12-/m0/s1.
What are the key properties of (2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine?
(2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine has a molecular weight of 305.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3Z)-5-methyl-3-N-[(1S)-1-[methyl-[(Z)-1,1,1-trifluoropent-2-en-2-yl]amino]ethyl]hexa-3,5-diene-2,3-diamine is sourced from PubChem (CID 147285372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).