N-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine

C16H17BrFNOS — CID 80723282

IUPACN-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
SMILESCc1sc(CNC2CC2)cc1COc1ccc(Br)cc1F
InChIInChI=1S/C16H17BrFNOS/c1-10-11(6-14(21-10)8-19-13-3-4-13)9-20-16-5-2-12(17)7-15(16)18/h2,5-7,13,19H,3-4,8-9H2,1H3
InChIKeyFOLNQORZJZGWIH-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.79
Rot. Bonds6

About N-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine

N-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine (PubChem CID 80723282) has the molecular formula C16H17BrFNOS and a molecular weight of 370.29 g/mol. Its IUPAC name is N-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
PubChem CID80723282
Molecular FormulaC16H17BrFNOS
Molecular Weight370.29 g/mol
Exact Mass369.02
IUPAC NameN-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
SMILESCc1sc(CNC2CC2)cc1COc1ccc(Br)cc1F
InChIInChI=1S/C16H17BrFNOS/c1-10-11(6-14(21-10)8-19-13-3-4-13)9-20-16-5-2-12(17)7-15(16)18/h2,5-7,13,19H,3-4,8-9H2,1H3
InChIKeyFOLNQORZJZGWIH-UHFFFAOYSA-N
XLogP4.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[(2,4-difluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80720128
N-[[4-[(2-fluoro-3-methylphenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 107661295
N-[[5-[(4-bromo-2-fluorophenoxy)methyl]-2-methylfuran-3-yl]methyl]cyclopropanamine
CID 62484961
N-[[4-[(3-fluoro-4-methylphenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 107170865
N-[[3-[(4-bromo-2-fluorophenoxy)methyl]furan-2-yl]methyl]cyclopropanamine
CID 62486032
N-[[4-[(3-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80729191
N-[[4-[(4-methoxyphenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80722854
N-[[5-[(4-bromo-2-fluorophenoxy)methyl]furan-3-yl]methyl]cyclopropanamine
CID 62484964
N-[[4-[(5-bromo-2-fluorophenoxy)methyl]-5-methylfuran-2-yl]methyl]cyclopropanamine
CID 114676891
N-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 43277669
N-[[4-[(3-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine
CID 80729821
N-[[4-[(5-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]cyclopropanamine
CID 107688094

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine (CID 80723282) is N-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine is Cc1sc(CNC2CC2)cc1COc1ccc(Br)cc1F.
What is the InChIKey of N-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
The InChIKey is FOLNQORZJZGWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNOS/c1-10-11(6-14(21-10)8-19-13-3-4-13)9-20-16-5-2-12(17)7-15(16)18/h2,5-7,13,19H,3-4,8-9H2,1H3.
What are the key properties of N-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine?
N-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine has a molecular weight of 370.29 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-bromo-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 80723282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).