(1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine

C10H15ClFN — CID 129094251

IUPAC(1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine
SMILESC/C=C(Cl)\C(F)=C(/C=C\N)C(C)C
InChIInChI=1S/C10H15ClFN/c1-4-9(11)10(12)8(5-6-13)7(2)3/h4-7H,13H2,1-3H3/b6-5-,9-4+,10-8-
InChIKeyLNKGIOPSODYJNV-JJHLLQKUSA-N
MW203.69 g/mol
LogP3.48
Rot. Bonds3

About (1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine

(1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine (PubChem CID 129094251) has the molecular formula C10H15ClFN and a molecular weight of 203.69 g/mol. Its IUPAC name is (1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine
PubChem CID129094251
Molecular FormulaC10H15ClFN
Molecular Weight203.69 g/mol
Exact Mass203.09
IUPAC Name(1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine
SMILESC/C=C(Cl)\C(F)=C(/C=C\N)C(C)C
InChIInChI=1S/C10H15ClFN/c1-4-9(11)10(12)8(5-6-13)7(2)3/h4-7H,13H2,1-3H3/b6-5-,9-4+,10-8-
InChIKeyLNKGIOPSODYJNV-JJHLLQKUSA-N
XLogP3.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.69
LogP ≤ 53.48
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 (1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine (CID 129094251) is (1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine is C/C=C(Cl)\C(F)=C(/C=C\N)C(C)C.
What is the InChIKey of (1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine?
The InChIKey is LNKGIOPSODYJNV-JJHLLQKUSA-N. The full InChI is InChI=1S/C10H15ClFN/c1-4-9(11)10(12)8(5-6-13)7(2)3/h4-7H,13H2,1-3H3/b6-5-,9-4+,10-8-.
What are the key properties of (1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine?
(1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine has a molecular weight of 203.69 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,5E)-5-chloro-4-fluoro-3-propan-2-ylhepta-1,3,5-trien-1-amine is sourced from PubChem (CID 129094251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).