N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine

C8H8BrClF3NS — CID 102835665

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESFC(F)(F)CCNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C8H8BrClF3NS/c9-6-3-5(15-7(6)10)4-14-2-1-8(11,12)13/h3,14H,1-2,4H2
InChIKeyNXQXLJMSNXVQTH-UHFFFAOYSA-N
MW322.58 g/mol
LogP4.21
Rot. Bonds4

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine (PubChem CID 102835665) has the molecular formula C8H8BrClF3NS and a molecular weight of 322.58 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
PubChem CID102835665
Molecular FormulaC8H8BrClF3NS
Molecular Weight322.58 g/mol
Exact Mass320.92
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
SMILESFC(F)(F)CCNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C8H8BrClF3NS/c9-6-3-5(15-7(6)10)4-14-2-1-8(11,12)13/h3,14H,1-2,4H2
InChIKeyNXQXLJMSNXVQTH-UHFFFAOYSA-N
XLogP4.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.58
LogP ≤ 54.21
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-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine (CID 102835665) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine is FC(F)(F)CCNCc1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is NXQXLJMSNXVQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClF3NS/c9-6-3-5(15-7(6)10)4-14-2-1-8(11,12)13/h3,14H,1-2,4H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 322.58 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 102835665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).