N-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine

C13H18BrF2NS — CID 114216334

IUPACN-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine
SMILESCCCNC(c1cscc1Br)C1CCC(F)(F)C1
InChIInChI=1S/C13H18BrF2NS/c1-2-5-17-12(10-7-18-8-11(10)14)9-3-4-13(15,16)6-9/h7-9,12,17H,2-6H2,1H3
InChIKeyVNMTZLPWNDALDI-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.99
Rot. Bonds5

About N-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine

N-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine (PubChem CID 114216334) has the molecular formula C13H18BrF2NS and a molecular weight of 338.26 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine
PubChem CID114216334
Molecular FormulaC13H18BrF2NS
Molecular Weight338.26 g/mol
Exact Mass337.03
IUPAC NameN-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine
SMILESCCCNC(c1cscc1Br)C1CCC(F)(F)C1
InChIInChI=1S/C13H18BrF2NS/c1-2-5-17-12(10-7-18-8-11(10)14)9-3-4-13(15,16)6-9/h7-9,12,17H,2-6H2,1H3
InChIKeyVNMTZLPWNDALDI-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine (CID 114216334) is N-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine is CCCNC(c1cscc1Br)C1CCC(F)(F)C1.
What is the InChIKey of N-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine?
The InChIKey is VNMTZLPWNDALDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NS/c1-2-5-17-12(10-7-18-8-11(10)14)9-3-4-13(15,16)6-9/h7-9,12,17H,2-6H2,1H3.
What are the key properties of N-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine?
N-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine has a molecular weight of 338.26 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)-(3,3-difluorocyclopentyl)methyl]propan-1-amine is sourced from PubChem (CID 114216334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).