4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline

C9H10ClFN2 — CID 130614384

IUPAC4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline
SMILESC=C[C@H](N)c1cc(Cl)c(N)cc1F
InChIInChI=1S/C9H10ClFN2/c1-2-8(12)5-3-6(10)9(13)4-7(5)11/h2-4,8H,1,12-13H2/t8-/m0/s1
InChIKeyRIVSHQISNXPJEN-QMMMGPOBSA-N
MW200.64 g/mol
LogP2.25
Rot. Bonds2

About 4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline

4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline (PubChem CID 130614384) has the molecular formula C9H10ClFN2 and a molecular weight of 200.64 g/mol. Its IUPAC name is 4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline
PubChem CID130614384
Molecular FormulaC9H10ClFN2
Molecular Weight200.64 g/mol
Exact Mass200.05
IUPAC Name4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline
SMILESC=C[C@H](N)c1cc(Cl)c(N)cc1F
InChIInChI=1S/C9H10ClFN2/c1-2-8(12)5-3-6(10)9(13)4-7(5)11/h2-4,8H,1,12-13H2/t8-/m0/s1
InChIKeyRIVSHQISNXPJEN-QMMMGPOBSA-N
XLogP2.25
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.64
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-aminoprop-2-enyl]-2,5-difluoroaniline
CID 130653523
(1R)-1-(2,4,5-trifluorophenyl)prop-2-en-1-amine
CID 55277971
4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline
CID 130783670
1-(2-chloro-5-fluorophenyl)prop-2-en-1-amine
CID 55271189
2-(1-aminoprop-2-enyl)-4-chloroaniline
CID 55283411
(1S)-1-(2,3-dichloro-5-fluorophenyl)prop-2-en-1-amine
CID 130782154
(1R)-1-(2,5-difluorophenyl)prop-2-en-1-amine
CID 55278051
1-(2,4-difluorophenyl)prop-2-en-1-amine
CID 55283550
1-(2,5-difluorophenyl)prop-2-en-1-amine
CID 55282989
(1R)-1-(3-chloro-4-fluorophenyl)prop-2-en-1-amine
CID 55278214
1-(3-chloro-4-fluorophenyl)prop-2-en-1-amine
CID 55271412
2-amino-6-[(1S)-1-aminoprop-2-enyl]-4-fluorophenol
CID 130804785

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline?
The IUPAC name of 4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline (CID 130614384) is 4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline.
What is the SMILES notation for 4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline?
The canonical SMILES for 4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline is C=C[C@H](N)c1cc(Cl)c(N)cc1F.
What is the InChIKey of 4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline?
The InChIKey is RIVSHQISNXPJEN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10ClFN2/c1-2-8(12)5-3-6(10)9(13)4-7(5)11/h2-4,8H,1,12-13H2/t8-/m0/s1.
What are the key properties of 4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline?
4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline has a molecular weight of 200.64 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline is sourced from PubChem (CID 130614384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).