(2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine

C15H18F3N — CID 138511239

IUPAC(2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine
SMILESC=C/C(F)=C(F)\C=C/CC(/C=C(/C)C(=C)F)=C(/C)N
InChIInChI=1S/C15H18F3N/c1-5-14(17)15(18)8-6-7-13(12(4)19)9-10(2)11(3)16/h5-6,8-9H,1,3,7,19H2,2,4H3/b8-6-,10-9-,13-12+,15-14-
InChIKeyUERPBBOXZGHJAK-YQTJOAGNSA-N
MW269.31 g/mol
LogP4.93
Rot. Bonds6

About (2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine

(2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine (PubChem CID 138511239) has the molecular formula C15H18F3N and a molecular weight of 269.31 g/mol. Its IUPAC name is (2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine.

Molecular Properties

Compound Name(2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine
PubChem CID138511239
Molecular FormulaC15H18F3N
Molecular Weight269.31 g/mol
Exact Mass269.14
IUPAC Name(2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine
SMILESC=C/C(F)=C(F)\C=C/CC(/C=C(/C)C(=C)F)=C(/C)N
InChIInChI=1S/C15H18F3N/c1-5-14(17)15(18)8-6-7-13(12(4)19)9-10(2)11(3)16/h5-6,8-9H,1,3,7,19H2,2,4H3/b8-6-,10-9-,13-12+,15-14-
InChIKeyUERPBBOXZGHJAK-YQTJOAGNSA-N
XLogP4.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine?
The IUPAC name of (2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine (CID 138511239) is (2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine.
What is the SMILES notation for (2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine?
The canonical SMILES for (2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine is C=C/C(F)=C(F)\C=C/CC(/C=C(/C)C(=C)F)=C(/C)N.
What is the InChIKey of (2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine?
The InChIKey is UERPBBOXZGHJAK-YQTJOAGNSA-N. The full InChI is InChI=1S/C15H18F3N/c1-5-14(17)15(18)8-6-7-13(12(4)19)9-10(2)11(3)16/h5-6,8-9H,1,3,7,19H2,2,4H3/b8-6-,10-9-,13-12+,15-14-.
What are the key properties of (2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine?
(2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine has a molecular weight of 269.31 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z,7Z)-7,8-difluoro-3-[(1Z)-3-fluoro-2-methylbuta-1,3-dienyl]deca-2,5,7,9-tetraen-2-amine is sourced from PubChem (CID 138511239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).