4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol

C13H21F2NO — CID 130242931

IUPAC4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol
SMILESC=C(CC(C)O)N(C)CC(=C/C)/C(F)=C(\C)F
InChIInChI=1S/C13H21F2NO/c1-6-12(13(15)11(4)14)8-16(5)9(2)7-10(3)17/h6,10,17H,2,7-8H2,1,3-5H3/b12-6-,13-11-
InChIKeyAKBSIOJRANTGAA-TXYKKGPJSA-N
MW245.31 g/mol
LogP3.32
Rot. Bonds6

About 4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol

4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol (PubChem CID 130242931) has the molecular formula C13H21F2NO and a molecular weight of 245.31 g/mol. Its IUPAC name is 4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol.

Molecular Properties

Compound Name4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol
PubChem CID130242931
Molecular FormulaC13H21F2NO
Molecular Weight245.31 g/mol
Exact Mass245.16
IUPAC Name4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol
SMILESC=C(CC(C)O)N(C)CC(=C/C)/C(F)=C(\C)F
InChIInChI=1S/C13H21F2NO/c1-6-12(13(15)11(4)14)8-16(5)9(2)7-10(3)17/h6,10,17H,2,7-8H2,1,3-5H3/b12-6-,13-11-
InChIKeyAKBSIOJRANTGAA-TXYKKGPJSA-N
XLogP3.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol?
The IUPAC name of 4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol (CID 130242931) is 4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol.
What is the SMILES notation for 4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol?
The canonical SMILES for 4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol is C=C(CC(C)O)N(C)CC(=C/C)/C(F)=C(\C)F.
What is the InChIKey of 4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol?
The InChIKey is AKBSIOJRANTGAA-TXYKKGPJSA-N. The full InChI is InChI=1S/C13H21F2NO/c1-6-12(13(15)11(4)14)8-16(5)9(2)7-10(3)17/h6,10,17H,2,7-8H2,1,3-5H3/b12-6-,13-11-.
What are the key properties of 4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol?
4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol has a molecular weight of 245.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z,2Z)-2-ethylidene-3,4-difluoropent-3-enyl]-methylamino]pent-4-en-2-ol is sourced from PubChem (CID 130242931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).