(E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine

C9H8BrF2N — CID 117372631

IUPAC(E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine
SMILESNC/C=C/c1cc(F)c(F)c(Br)c1
InChIInChI=1S/C9H8BrF2N/c10-7-4-6(2-1-3-13)5-8(11)9(7)12/h1-2,4-5H,3,13H2/b2-1+
InChIKeyNFOMMTBJBUGFMO-OWOJBTEDSA-N
MW248.07 g/mol
LogP2.70
Rot. Bonds2

About (E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine

(E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine (PubChem CID 117372631) has the molecular formula C9H8BrF2N and a molecular weight of 248.07 g/mol. Its IUPAC name is (E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine
PubChem CID117372631
Molecular FormulaC9H8BrF2N
Molecular Weight248.07 g/mol
Exact Mass246.98
IUPAC Name(E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine
SMILESNC/C=C/c1cc(F)c(F)c(Br)c1
InChIInChI=1S/C9H8BrF2N/c10-7-4-6(2-1-3-13)5-8(11)9(7)12/h1-2,4-5H,3,13H2/b2-1+
InChIKeyNFOMMTBJBUGFMO-OWOJBTEDSA-N
XLogP2.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine (CID 117372631) is (E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine is NC/C=C/c1cc(F)c(F)c(Br)c1.
What is the InChIKey of (E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine?
The InChIKey is NFOMMTBJBUGFMO-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H8BrF2N/c10-7-4-6(2-1-3-13)5-8(11)9(7)12/h1-2,4-5H,3,13H2/b2-1+.
What are the key properties of (E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine?
(E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine has a molecular weight of 248.07 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine is sourced from PubChem (CID 117372631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).