(3E)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine

C9H15ClFN — CID 170032597

IUPAC(3E)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine
SMILESC=C(/C=C(/F)C(C)Cl)NCCC
InChIInChI=1S/C9H15ClFN/c1-4-5-12-7(2)6-9(11)8(3)10/h6,8,12H,2,4-5H2,1,3H3/b9-6+
InChIKeyLUCPKZXVPSLTEE-RMKNXTFCSA-N
MW191.68 g/mol
LogP2.98
Rot. Bonds5

About (3E)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine

(3E)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine (PubChem CID 170032597) has the molecular formula C9H15ClFN and a molecular weight of 191.68 g/mol. Its IUPAC name is (3E)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine.

Molecular Properties

Compound Name(3E)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine
PubChem CID170032597
Molecular FormulaC9H15ClFN
Molecular Weight191.68 g/mol
Exact Mass191.09
IUPAC Name(3E)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine
SMILESC=C(/C=C(/F)C(C)Cl)NCCC
InChIInChI=1S/C9H15ClFN/c1-4-5-12-7(2)6-9(11)8(3)10/h6,8,12H,2,4-5H2,1,3H3/b9-6+
InChIKeyLUCPKZXVPSLTEE-RMKNXTFCSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.68
LogP ≤ 52.98
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)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine?
The IUPAC name of (3E)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine (CID 170032597) is (3E)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine.
What is the SMILES notation for (3E)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine?
The canonical SMILES for (3E)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine is C=C(/C=C(/F)C(C)Cl)NCCC.
What is the InChIKey of (3E)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine?
The InChIKey is LUCPKZXVPSLTEE-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H15ClFN/c1-4-5-12-7(2)6-9(11)8(3)10/h6,8,12H,2,4-5H2,1,3H3/b9-6+.
What are the key properties of (3E)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine?
(3E)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine has a molecular weight of 191.68 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-4-fluoro-N-propylhexa-1,3-dien-2-amine is sourced from PubChem (CID 170032597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).