N-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine

C15H16BrF2NOS — CID 81122126

IUPACN-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(OC)cs1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C15H16BrF2NOS/c1-3-4-19-15(14-5-9(20-2)8-21-14)10-6-13(18)11(16)7-12(10)17/h5-8,15,19H,3-4H2,1-2H3
InChIKeyOFLJYADCOOQPOA-UHFFFAOYSA-N
MW376.27 g/mol
LogP4.89
Rot. Bonds6

About N-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine

N-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine (PubChem CID 81122126) has the molecular formula C15H16BrF2NOS and a molecular weight of 376.27 g/mol. Its IUPAC name is N-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
PubChem CID81122126
Molecular FormulaC15H16BrF2NOS
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC NameN-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(OC)cs1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C15H16BrF2NOS/c1-3-4-19-15(14-5-9(20-2)8-21-14)10-6-13(18)11(16)7-12(10)17/h5-8,15,19H,3-4H2,1-2H3
InChIKeyOFLJYADCOOQPOA-UHFFFAOYSA-N
XLogP4.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethylphenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
CID 81127179
N-[(4-bromo-2,5-dimethylphenyl)-(4-methoxythiophen-2-yl)methyl]ethanamine
CID 81127102
N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 82770851
N-[(5-ethoxy-3-pyridinyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
CID 105026473
N-[(4-bromo-5-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 105399182
1-(4-methoxythiophen-2-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 115854337
N-[(3-chloro-4-methoxyphenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
CID 81121964
N-[(1-ethylpyrazol-4-yl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine
CID 115816052
N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513392
1-(4-bromo-2,5-difluorophenyl)-2,2,3,3-tetrafluoro-N-propylpropan-1-amine
CID 79660900
1-(2-chloro-4,5-difluorophenyl)-1-(4-methoxythiophen-2-yl)-N-methylmethanamine
CID 107476237
4-methoxy-1-(4-methoxythiophen-2-yl)-2-methyl-N-propylbutan-1-amine
CID 105044507

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine (CID 81122126) is N-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc(OC)cs1)c1cc(F)c(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine?
The InChIKey is OFLJYADCOOQPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF2NOS/c1-3-4-19-15(14-5-9(20-2)8-21-14)10-6-13(18)11(16)7-12(10)17/h5-8,15,19H,3-4H2,1-2H3.
What are the key properties of N-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine?
N-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine has a molecular weight of 376.27 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,5-difluorophenyl)-(4-methoxythiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 81122126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).