3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol

C12H17ClFNO — CID 99636948

IUPAC3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol
SMILESCC[C@H](NCCCO)c1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO/c1-2-11(15-7-4-8-16)9-5-3-6-10(13)12(9)14/h3,5-6,11,15-16H,2,4,7-8H2,1H3/t11-/m0/s1
InChIKeyZYQSDAJJRUDYSM-NSHDSACASA-N
MW245.72 g/mol
LogP2.90
Rot. Bonds6

About 3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol

3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol (PubChem CID 99636948) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol
PubChem CID99636948
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol
SMILESCC[C@H](NCCCO)c1cccc(Cl)c1F
InChIInChI=1S/C12H17ClFNO/c1-2-11(15-7-4-8-16)9-5-3-6-10(13)12(9)14/h3,5-6,11,15-16H,2,4,7-8H2,1H3/t11-/m0/s1
InChIKeyZYQSDAJJRUDYSM-NSHDSACASA-N
XLogP2.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol?
The IUPAC name of 3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol (CID 99636948) is 3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol?
The canonical SMILES for 3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol is CC[C@H](NCCCO)c1cccc(Cl)c1F.
What is the InChIKey of 3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol?
The InChIKey is ZYQSDAJJRUDYSM-NSHDSACASA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-2-11(15-7-4-8-16)9-5-3-6-10(13)12(9)14/h3,5-6,11,15-16H,2,4,7-8H2,1H3/t11-/m0/s1.
What are the key properties of 3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol?
3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol has a molecular weight of 245.72 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol is sourced from PubChem (CID 99636948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).