(3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine

C10H15F2N — CID 155442202

IUPAC(3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine
SMILESC=C/C=C(\C=C/C(C)N)C(C)(F)F
InChIInChI=1S/C10H15F2N/c1-4-5-9(10(3,11)12)7-6-8(2)13/h4-8H,1,13H2,2-3H3/b7-6-,9-5+
InChIKeyNEHICUXZLNLKFX-QRLJIZSYSA-N
MW187.23 g/mol
LogP2.66
Rot. Bonds4

About (3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine

(3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine (PubChem CID 155442202) has the molecular formula C10H15F2N and a molecular weight of 187.23 g/mol. Its IUPAC name is (3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine.

Molecular Properties

Compound Name(3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine
PubChem CID155442202
Molecular FormulaC10H15F2N
Molecular Weight187.23 g/mol
Exact Mass187.12
IUPAC Name(3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine
SMILESC=C/C=C(\C=C/C(C)N)C(C)(F)F
InChIInChI=1S/C10H15F2N/c1-4-5-9(10(3,11)12)7-6-8(2)13/h4-8H,1,13H2,2-3H3/b7-6-,9-5+
InChIKeyNEHICUXZLNLKFX-QRLJIZSYSA-N
XLogP2.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexa-1,5-dien-1-ylethanamine
CID 91106318
(E)-1,1-difluorohept-3-ene-2,5-diamine
CID 20466302
(E)-1,1-difluoro-3-methylhex-3-ene-2,5-diamine
CID 20476188
(E)-1,1-difluoro-4-methylhept-3-ene-2,5-diamine
CID 20476198
2-Fluoro-2-methylaniline
CID 22273309
(E)-5,5-difluoro-3-methylpent-2-ene-1,4-diamine
CID 22825121
6-(Trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 23505215
5,5-Difluoro-3-methylpent-2-ene-1,4-diamine
CID 54087168
1,1-Difluorohept-3-ene-2,5-diamine
CID 54131887
5,5-Difluoroocta-2,7-dien-4-amine
CID 54176095
1,1-Difluoro-3-methylhex-3-ene-2,5-diamine
CID 54193490
1,1-Difluoro-4-methylhept-3-ene-2,5-diamine
CID 54214840

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine?
The IUPAC name of (3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine (CID 155442202) is (3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine.
What is the SMILES notation for (3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine?
The canonical SMILES for (3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine is C=C/C=C(\C=C/C(C)N)C(C)(F)F.
What is the InChIKey of (3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine?
The InChIKey is NEHICUXZLNLKFX-QRLJIZSYSA-N. The full InChI is InChI=1S/C10H15F2N/c1-4-5-9(10(3,11)12)7-6-8(2)13/h4-8H,1,13H2,2-3H3/b7-6-,9-5+.
What are the key properties of (3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine?
(3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine has a molecular weight of 187.23 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-(1,1-difluoroethyl)octa-3,5,7-trien-2-amine is sourced from PubChem (CID 155442202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).