(1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine

C9H7F6N — CID 131454154

IUPAC(1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine
SMILESN[C@@H](CCF)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F6N/c10-2-1-3(16)4-5(11)7(13)9(15)8(14)6(4)12/h3H,1-2,16H2/t3-/m0/s1
InChIKeyGEDBWAJBQUDXCL-VKHMYHEASA-N
MW243.15 g/mol
LogP2.74
Rot. Bonds3

About (1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine

(1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine (PubChem CID 131454154) has the molecular formula C9H7F6N and a molecular weight of 243.15 g/mol. Its IUPAC name is (1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine
PubChem CID131454154
Molecular FormulaC9H7F6N
Molecular Weight243.15 g/mol
Exact Mass243.05
IUPAC Name(1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine
SMILESN[C@@H](CCF)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H7F6N/c10-2-1-3(16)4-5(11)7(13)9(15)8(14)6(4)12/h3H,1-2,16H2/t3-/m0/s1
InChIKeyGEDBWAJBQUDXCL-VKHMYHEASA-N
XLogP2.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine?
The IUPAC name of (1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine (CID 131454154) is (1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine.
What is the SMILES notation for (1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine?
The canonical SMILES for (1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine is N[C@@H](CCF)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine?
The InChIKey is GEDBWAJBQUDXCL-VKHMYHEASA-N. The full InChI is InChI=1S/C9H7F6N/c10-2-1-3(16)4-5(11)7(13)9(15)8(14)6(4)12/h3H,1-2,16H2/t3-/m0/s1.
What are the key properties of (1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine?
(1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine has a molecular weight of 243.15 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine is sourced from PubChem (CID 131454154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).