(1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride

C9H10BrClFN — CID 171222200

IUPAC(1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride
SMILESC=C[C@H](N)c1cc(F)ccc1Br.Cl
InChIInChI=1S/C9H9BrFN.ClH/c1-2-9(12)7-5-6(11)3-4-8(7)10;/h2-5,9H,1,12H2;1H/t9-;/m0./s1
InChIKeyZTXHVYUTHCROFF-FVGYRXGTSA-N
MW266.54 g/mol
LogP3.20
Rot. Bonds2

About (1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride

(1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride (PubChem CID 171222200) has the molecular formula C9H10BrClFN and a molecular weight of 266.54 g/mol. Its IUPAC name is (1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride
PubChem CID171222200
Molecular FormulaC9H10BrClFN
Molecular Weight266.54 g/mol
Exact Mass264.97
IUPAC Name(1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride
SMILESC=C[C@H](N)c1cc(F)ccc1Br.Cl
InChIInChI=1S/C9H9BrFN.ClH/c1-2-9(12)7-5-6(11)3-4-8(7)10;/h2-5,9H,1,12H2;1H/t9-;/m0./s1
InChIKeyZTXHVYUTHCROFF-FVGYRXGTSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2,5-difluorophenyl)prop-2-en-1-amine
CID 55278051
1-(2,5-difluorophenyl)prop-2-en-1-amine
CID 55282989
1-(2-chloro-5-fluorophenyl)prop-2-en-1-amine
CID 55271189
1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-amine
CID 55282422
(1R)-1-(2-bromo-5-fluorophenyl)-2-fluoroethanamine
CID 124707188
1-(2,4-difluorophenyl)prop-2-en-1-amine
CID 55283550
1-(2-bromo-5-fluorophenyl)ethanamine
CID 83350018
(1R)-1-(5-fluoro-2-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 171206003
(2-bromo-5-fluorophenyl)-cyclopropylmethanamine
CID 71743656
(1S)-1-(2-bromo-5-fluorophenyl)-2-methylpropan-1-amine
CID 131093124
2-amino-2-(2-bromo-5-fluorophenyl)ethanol
CID 77130177
1-(3-bromo-2-fluorophenyl)prop-2-en-1-amine
CID 103692976

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride (CID 171222200) is (1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride is C=C[C@H](N)c1cc(F)ccc1Br.Cl.
What is the InChIKey of (1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride?
The InChIKey is ZTXHVYUTHCROFF-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H9BrFN.ClH/c1-2-9(12)7-5-6(11)3-4-8(7)10;/h2-5,9H,1,12H2;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride?
(1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride has a molecular weight of 266.54 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromo-5-fluorophenyl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 171222200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).