(1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine

C9H8Cl2FN — CID 130782154

IUPAC(1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1cc(F)cc(Cl)c1Cl
InChIInChI=1S/C9H8Cl2FN/c1-2-8(13)6-3-5(12)4-7(10)9(6)11/h2-4,8H,1,13H2/t8-/m0/s1
InChIKeyHTCRLZIWDYIUTH-QMMMGPOBSA-N
MW220.07 g/mol
LogP3.32
Rot. Bonds2

About (1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine

(1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine (PubChem CID 130782154) has the molecular formula C9H8Cl2FN and a molecular weight of 220.07 g/mol. Its IUPAC name is (1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine
PubChem CID130782154
Molecular FormulaC9H8Cl2FN
Molecular Weight220.07 g/mol
Exact Mass219.00
IUPAC Name(1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1cc(F)cc(Cl)c1Cl
InChIInChI=1S/C9H8Cl2FN/c1-2-8(13)6-3-5(12)4-7(10)9(6)11/h2-4,8H,1,13H2/t8-/m0/s1
InChIKeyHTCRLZIWDYIUTH-QMMMGPOBSA-N
XLogP3.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-5-fluorophenyl)prop-2-en-1-amine
CID 55271189
(1R)-1-(3,5-difluoro-2-methylphenyl)prop-2-en-1-amine
CID 55291930
1-(3,5-difluoro-2-methylphenyl)prop-2-en-1-amine
CID 55283662
(1R)-1-(2,3,5-trifluorophenyl)prop-2-en-1-amine
CID 55278217
(1S)-1-(2,3-dichloro-5-fluorophenyl)ethane-1,2-diamine
CID 66517407
(1R)-1-(2,5-difluorophenyl)prop-2-en-1-amine
CID 55278051
1-(2,5-difluorophenyl)prop-2-en-1-amine
CID 55282989
4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline
CID 130614384
2-amino-6-[(1S)-1-aminoprop-2-enyl]-4-fluorophenol
CID 130804785
2-amino-6-[(1R)-1-aminoprop-2-enyl]-4-fluorophenol;hydrochloride
CID 171257243
(1R)-1-(2,4,5-trifluorophenyl)prop-2-en-1-amine
CID 55277971
(1R)-1-(4-chloro-6-methyl-3-pyridinyl)prop-2-en-1-amine
CID 131140438

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine?
The IUPAC name of (1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine (CID 130782154) is (1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine.
What is the SMILES notation for (1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine?
The canonical SMILES for (1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine is C=C[C@H](N)c1cc(F)cc(Cl)c1Cl.
What is the InChIKey of (1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine?
The InChIKey is HTCRLZIWDYIUTH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8Cl2FN/c1-2-8(13)6-3-5(12)4-7(10)9(6)11/h2-4,8H,1,13H2/t8-/m0/s1.
What are the key properties of (1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine?
(1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine has a molecular weight of 220.07 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine is sourced from PubChem (CID 130782154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).