N-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine

C8H11ClFNS — CID 81107320

IUPACN-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine
SMILESFCCCNCc1ccc(Cl)s1
InChIInChI=1S/C8H11ClFNS/c9-8-3-2-7(12-8)6-11-5-1-4-10/h2-3,11H,1,4-6H2
InChIKeyKTKROLJXORGXQV-UHFFFAOYSA-N
MW207.70 g/mol
LogP2.85
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine

N-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine (PubChem CID 81107320) has the molecular formula C8H11ClFNS and a molecular weight of 207.70 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine
PubChem CID81107320
Molecular FormulaC8H11ClFNS
Molecular Weight207.70 g/mol
Exact Mass207.03
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine
SMILESFCCCNCc1ccc(Cl)s1
InChIInChI=1S/C8H11ClFNS/c9-8-3-2-7(12-8)6-11-5-1-4-10/h2-3,11H,1,4-6H2
InChIKeyKTKROLJXORGXQV-UHFFFAOYSA-N
XLogP2.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 N-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine (CID 81107320) is N-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine is FCCCNCc1ccc(Cl)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine?
The InChIKey is KTKROLJXORGXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClFNS/c9-8-3-2-7(12-8)6-11-5-1-4-10/h2-3,11H,1,4-6H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine?
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine has a molecular weight of 207.70 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 81107320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).