3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine

C9H8ClF4N — CID 115113372

IUPAC3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine
SMILESNCCCc1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C9H8ClF4N/c10-5-8(13)6(11)4(2-1-3-15)7(12)9(5)14/h1-3,15H2
InChIKeyCMYDYKKTBAAGTH-UHFFFAOYSA-N
MW241.61 g/mol
LogP2.79
Rot. Bonds3

About 3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine

3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine (PubChem CID 115113372) has the molecular formula C9H8ClF4N and a molecular weight of 241.61 g/mol. Its IUPAC name is 3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine
PubChem CID115113372
Molecular FormulaC9H8ClF4N
Molecular Weight241.61 g/mol
Exact Mass241.03
IUPAC Name3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine
SMILESNCCCc1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C9H8ClF4N/c10-5-8(13)6(11)4(2-1-3-15)7(12)9(5)14/h1-3,15H2
InChIKeyCMYDYKKTBAAGTH-UHFFFAOYSA-N
XLogP2.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.61
LogP ≤ 52.79
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 3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine?
The IUPAC name of 3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine (CID 115113372) is 3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine.
What is the SMILES notation for 3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine?
The canonical SMILES for 3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine is NCCCc1c(F)c(F)c(Cl)c(F)c1F.
What is the InChIKey of 3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine?
The InChIKey is CMYDYKKTBAAGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF4N/c10-5-8(13)6(11)4(2-1-3-15)7(12)9(5)14/h1-3,15H2.
What are the key properties of 3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine?
3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine has a molecular weight of 241.61 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,3,5,6-tetrafluorophenyl)propan-1-amine is sourced from PubChem (CID 115113372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).