(3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine

C7H9ClFN — CID 170368180

IUPAC(3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine
SMILESC=C(F)/C=C(N)\C=C/CCl
InChIInChI=1S/C7H9ClFN/c1-6(9)5-7(10)3-2-4-8/h2-3,5H,1,4,10H2/b3-2-,7-5+
InChIKeyIQLUENVHUKBRKY-JYUXVSJCSA-N
MW161.61 g/mol
LogP2.11
Rot. Bonds3

About (3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine

(3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine (PubChem CID 170368180) has the molecular formula C7H9ClFN and a molecular weight of 161.61 g/mol. Its IUPAC name is (3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine
PubChem CID170368180
Molecular FormulaC7H9ClFN
Molecular Weight161.61 g/mol
Exact Mass161.04
IUPAC Name(3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine
SMILESC=C(F)/C=C(N)\C=C/CCl
InChIInChI=1S/C7H9ClFN/c1-6(9)5-7(10)3-2-4-8/h2-3,5H,1,4,10H2/b3-2-,7-5+
InChIKeyIQLUENVHUKBRKY-JYUXVSJCSA-N
XLogP2.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.61
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine?
The IUPAC name of (3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine (CID 170368180) is (3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine?
The canonical SMILES for (3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine is C=C(F)/C=C(N)\C=C/CCl.
What is the InChIKey of (3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine?
The InChIKey is IQLUENVHUKBRKY-JYUXVSJCSA-N. The full InChI is InChI=1S/C7H9ClFN/c1-6(9)5-7(10)3-2-4-8/h2-3,5H,1,4,10H2/b3-2-,7-5+.
What are the key properties of (3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine?
(3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine has a molecular weight of 161.61 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-7-chloro-2-fluorohepta-1,3,5-trien-4-amine is sourced from PubChem (CID 170368180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).