(Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine

C6H12ClF2N3 — CID 170099217

IUPAC(Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine
SMILESCCN(N)/C(=C(\N)CCl)C(F)F
InChIInChI=1S/C6H12ClF2N3/c1-2-12(11)5(6(8)9)4(10)3-7/h6H,2-3,10-11H2,1H3/b5-4-
InChIKeyBUISKNGQQJMXFQ-PLNGDYQASA-N
MW199.63 g/mol
LogP0.86
Rot. Bonds4

About (Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine

(Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine (PubChem CID 170099217) has the molecular formula C6H12ClF2N3 and a molecular weight of 199.63 g/mol. Its IUPAC name is (Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine.

Molecular Properties

Compound Name(Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine
PubChem CID170099217
Molecular FormulaC6H12ClF2N3
Molecular Weight199.63 g/mol
Exact Mass199.07
IUPAC Name(Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine
SMILESCCN(N)/C(=C(\N)CCl)C(F)F
InChIInChI=1S/C6H12ClF2N3/c1-2-12(11)5(6(8)9)4(10)3-7/h6H,2-3,10-11H2,1H3/b5-4-
InChIKeyBUISKNGQQJMXFQ-PLNGDYQASA-N
XLogP0.86
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.63
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine?
The IUPAC name of (Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine (CID 170099217) is (Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine.
What is the SMILES notation for (Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine?
The canonical SMILES for (Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine is CCN(N)/C(=C(\N)CCl)C(F)F.
What is the InChIKey of (Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine?
The InChIKey is BUISKNGQQJMXFQ-PLNGDYQASA-N. The full InChI is InChI=1S/C6H12ClF2N3/c1-2-12(11)5(6(8)9)4(10)3-7/h6H,2-3,10-11H2,1H3/b5-4-.
What are the key properties of (Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine?
(Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine has a molecular weight of 199.63 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[amino(ethyl)amino]-1-chloro-4,4-difluorobut-2-en-2-amine is sourced from PubChem (CID 170099217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).