(E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine

C10H11BrFN — CID 117361697

IUPAC(E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine
SMILESCc1cc(/C=C/CN)cc(Br)c1F
InChIInChI=1S/C10H11BrFN/c1-7-5-8(3-2-4-13)6-9(11)10(7)12/h2-3,5-6H,4,13H2,1H3/b3-2+
InChIKeyCJZKQSABBOIHIW-NSCUHMNNSA-N
MW244.11 g/mol
LogP2.87
Rot. Bonds2

About (E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine

(E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine (PubChem CID 117361697) has the molecular formula C10H11BrFN and a molecular weight of 244.11 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine
PubChem CID117361697
Molecular FormulaC10H11BrFN
Molecular Weight244.11 g/mol
Exact Mass243.01
IUPAC Name(E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine
SMILESCc1cc(/C=C/CN)cc(Br)c1F
InChIInChI=1S/C10H11BrFN/c1-7-5-8(3-2-4-13)6-9(11)10(7)12/h2-3,5-6H,4,13H2,1H3/b3-2+
InChIKeyCJZKQSABBOIHIW-NSCUHMNNSA-N
XLogP2.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-3-(3-bromo-4,5-difluorophenyl)prop-2-en-1-amine
CID 117372631
(E)-3-(4-fluoro-3-methoxy-5-methylphenyl)prop-2-en-1-amine
CID 117285338
(E)-3-(3,5-difluoro-4-methylphenyl)prop-2-en-1-amine
CID 117279410
(E)-3-(3-bromo-4-fluorophenyl)prop-2-en-1-amine
CID 63969673
(E)-3-(3,5-difluorophenyl)prop-2-en-1-amine
CID 82668283
3-(4-fluoro-3,5-dimethylphenyl)-N-methylprop-2-en-1-amine
CID 169473418
5-(3-chloroprop-1-enyl)-2-fluoro-1,3-dimethylbenzene
CID 169477157
5-[(E)-3-aminoprop-1-enyl]-2,3-difluoroaniline
CID 115111057
(E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine
CID 117468724
5-[(E)-3-aminoprop-1-enyl]-2,3-difluoro-N,N-dimethylaniline
CID 115111094
4-[(E)-3-aminoprop-1-enyl]-2-methoxy-6-methylphenol
CID 117283631
(E)-3-(3-bromo-5-methoxy-4-propan-2-ylphenyl)prop-2-en-1-amine
CID 117457050

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine (CID 117361697) is (E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine is Cc1cc(/C=C/CN)cc(Br)c1F.
What is the InChIKey of (E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine?
The InChIKey is CJZKQSABBOIHIW-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11BrFN/c1-7-5-8(3-2-4-13)6-9(11)10(7)12/h2-3,5-6H,4,13H2,1H3/b3-2+.
What are the key properties of (E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine?
(E)-3-(3-bromo-4-fluoro-5-methylphenyl)prop-2-en-1-amine has a molecular weight of 244.11 g/mol, XLogP of 2.87, 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-fluoro-5-methylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117361697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).