3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine

C16H29F2NO2 — CID 145300768

IUPAC3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine
SMILESC=C/C=C(\C=C/C)CN.CC.CC(C)C(F)(F)CC(=O)O
InChIInChI=1S/C8H13N.C6H10F2O2.C2H6/c1-3-5-8(7-9)6-4-2;1-4(2)6(7,8)3-5(9)10;1-2/h3-6H,1,7,9H2,2H3;4H,3H2,1-2H3,(H,9,10);1-2H3/b6-4-,8-5+;;
InChIKeyXSLRQJKCJXSPQT-WGVBJJOMSA-N
MW305.41 g/mol
LogP4.41
Rot. Bonds6

About 3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine

3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine (PubChem CID 145300768) has the molecular formula C16H29F2NO2 and a molecular weight of 305.41 g/mol. Its IUPAC name is 3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine.

Molecular Properties

Compound Name3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine
PubChem CID145300768
Molecular FormulaC16H29F2NO2
Molecular Weight305.41 g/mol
Exact Mass305.22
IUPAC Name3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine
SMILESC=C/C=C(\C=C/C)CN.CC.CC(C)C(F)(F)CC(=O)O
InChIInChI=1S/C8H13N.C6H10F2O2.C2H6/c1-3-5-8(7-9)6-4-2;1-4(2)6(7,8)3-5(9)10;1-2/h3-6H,1,7,9H2,2H3;4H,3H2,1-2H3,(H,9,10);1-2H3/b6-4-,8-5+;;
InChIKeyXSLRQJKCJXSPQT-WGVBJJOMSA-N
XLogP4.41
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
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 3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine?
The IUPAC name of 3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine (CID 145300768) is 3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine.
What is the SMILES notation for 3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine?
The canonical SMILES for 3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine is C=C/C=C(\C=C/C)CN.CC.CC(C)C(F)(F)CC(=O)O.
What is the InChIKey of 3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine?
The InChIKey is XSLRQJKCJXSPQT-WGVBJJOMSA-N. The full InChI is InChI=1S/C8H13N.C6H10F2O2.C2H6/c1-3-5-8(7-9)6-4-2;1-4(2)6(7,8)3-5(9)10;1-2/h3-6H,1,7,9H2,2H3;4H,3H2,1-2H3,(H,9,10);1-2H3/b6-4-,8-5+;;.
What are the key properties of 3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine?
3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine has a molecular weight of 305.41 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-methylpentanoic acid;ethane;(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine is sourced from PubChem (CID 145300768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).