N-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine

C14H13Br2ClFNS — CID 43497889

IUPACN-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C14H13Br2ClFNS/c1-2-5-19-13(10-7-12(15)20-14(10)16)9-4-3-8(18)6-11(9)17/h3-4,6-7,13,19H,2,5H2,1H3
InChIKeyYFVCQCNUHPXZOF-UHFFFAOYSA-N
MW441.59 g/mol
LogP6.15
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine

N-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine (PubChem CID 43497889) has the molecular formula C14H13Br2ClFNS and a molecular weight of 441.59 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
PubChem CID43497889
Molecular FormulaC14H13Br2ClFNS
Molecular Weight441.59 g/mol
Exact Mass438.88
IUPAC NameN-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)cc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C14H13Br2ClFNS/c1-2-5-19-13(10-7-12(15)20-14(10)16)9-4-3-8(18)6-11(9)17/h3-4,6-7,13,19H,2,5H2,1H3
InChIKeyYFVCQCNUHPXZOF-UHFFFAOYSA-N
XLogP6.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine (CID 43497889) is N-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(F)cc1Cl)c1cc(Br)sc1Br.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is YFVCQCNUHPXZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2ClFNS/c1-2-5-19-13(10-7-12(15)20-14(10)16)9-4-3-8(18)6-11(9)17/h3-4,6-7,13,19H,2,5H2,1H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine?
N-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 441.59 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 43497889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).