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

C9H12ClFN2 — CID 130783670

IUPAC4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline
SMILESCC[C@H](N)c1cc(Cl)c(N)cc1F
InChIInChI=1S/C9H12ClFN2/c1-2-8(12)5-3-6(10)9(13)4-7(5)11/h3-4,8H,2,12-13H2,1H3/t8-/m0/s1
InChIKeyQIBVZZPMJCJOLF-QMMMGPOBSA-N
MW202.66 g/mol
LogP2.47
Rot. Bonds2

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

4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline (PubChem CID 130783670) has the molecular formula C9H12ClFN2 and a molecular weight of 202.66 g/mol. Its IUPAC name is 4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline.

Molecular Properties

Compound Name4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline
PubChem CID130783670
Molecular FormulaC9H12ClFN2
Molecular Weight202.66 g/mol
Exact Mass202.07
IUPAC Name4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline
SMILESCC[C@H](N)c1cc(Cl)c(N)cc1F
InChIInChI=1S/C9H12ClFN2/c1-2-8(12)5-3-6(10)9(13)4-7(5)11/h3-4,8H,2,12-13H2,1H3/t8-/m0/s1
InChIKeyQIBVZZPMJCJOLF-QMMMGPOBSA-N
XLogP2.47
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 112693699
(1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 131118917
1-(2-chloro-4,5-difluorophenyl)propan-1-amine
CID 103693409
(1R)-1-(4-chloro-2-fluorophenyl)propan-1-amine
CID 58878078
4-[(1S)-1-aminoprop-2-enyl]-2-chloro-5-fluoroaniline
CID 130614384
4-[(1R)-1-aminopropyl]-2,5-difluorophenol
CID 55274209
(1S)-1-(2,5-dichlorophenyl)propan-1-amine
CID 26342063
1-(3-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-amine
CID 83988283
5-(1-aminopropyl)-2-chloroaniline
CID 67750170
2-[(1S)-1-aminopropyl]-4-chloro-6-fluorophenol;hydrochloride
CID 171255924
(2R)-2-amino-2-(4-amino-2-fluoro-5-methylphenyl)ethanol
CID 66513540
(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propan-1-amine
CID 131406912

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline?
The IUPAC name of 4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline (CID 130783670) is 4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline.
What is the SMILES notation for 4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline?
The canonical SMILES for 4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline is CC[C@H](N)c1cc(Cl)c(N)cc1F.
What is the InChIKey of 4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline?
The InChIKey is QIBVZZPMJCJOLF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12ClFN2/c1-2-8(12)5-3-6(10)9(13)4-7(5)11/h3-4,8H,2,12-13H2,1H3/t8-/m0/s1.
What are the key properties of 4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline?
4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline has a molecular weight of 202.66 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline is sourced from PubChem (CID 130783670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).