(E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine

C9H8BrClFN — CID 117415994

IUPAC(E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine
SMILESNC/C=C/c1cc(Br)c(F)cc1Cl
InChIInChI=1S/C9H8BrClFN/c10-7-4-6(2-1-3-13)8(11)5-9(7)12/h1-2,4-5H,3,13H2/b2-1+
InChIKeyXDDVZQSGZVTYNV-OWOJBTEDSA-N
MW264.53 g/mol
LogP3.21
Rot. Bonds2

About (E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine

(E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine (PubChem CID 117415994) has the molecular formula C9H8BrClFN and a molecular weight of 264.53 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine
PubChem CID117415994
Molecular FormulaC9H8BrClFN
Molecular Weight264.53 g/mol
Exact Mass262.95
IUPAC Name(E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine
SMILESNC/C=C/c1cc(Br)c(F)cc1Cl
InChIInChI=1S/C9H8BrClFN/c10-7-4-6(2-1-3-13)8(11)5-9(7)12/h1-2,4-5H,3,13H2/b2-1+
InChIKeyXDDVZQSGZVTYNV-OWOJBTEDSA-N
XLogP3.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-bromo-4-fluorophenyl)prop-2-en-1-amine
CID 63969673
(NE)-N-[(5-bromo-2-chloro-4-fluorophenyl)methylidene]hydroxylamine
CID 163378744
(E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine
CID 117372631
(E)-3-(3-bromo-2,4-difluorophenyl)prop-2-en-1-amine
CID 117372632
(E)-3-(3-chloro-5-ethyl-2-fluorophenyl)prop-2-en-1-amine
CID 117304732
(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117327748
2-[(E)-3-aminoprop-1-enyl]-6-chloro-4-fluorophenol
CID 117290378
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169463994
4-(4-bromobut-1-enyl)-5-chloro-2-fluoroaniline
CID 170497500
2-(3-aminoprop-1-enyl)-4,6-dibromophenol
CID 169464646
3-(3-chloro-2-fluorophenyl)prop-2-en-1-amine
CID 169463183
3-(2,5-difluorophenyl)prop-2-en-1-amine
CID 76997167

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine (CID 117415994) is (E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine is NC/C=C/c1cc(Br)c(F)cc1Cl.
What is the InChIKey of (E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine?
The InChIKey is XDDVZQSGZVTYNV-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H8BrClFN/c10-7-4-6(2-1-3-13)8(11)5-9(7)12/h1-2,4-5H,3,13H2/b2-1+.
What are the key properties of (E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine?
(E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine has a molecular weight of 264.53 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-chloro-4-fluorophenyl)prop-2-en-1-amine is sourced from PubChem (CID 117415994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).