N-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine

C15H15BrF3NO — CID 63949206

IUPACN-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccoc1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C15H15BrF3NO/c1-2-6-20-14(10-5-7-21-9-10)12-4-3-11(16)8-13(12)15(17,18)19/h3-5,7-9,14,20H,2,6H2,1H3
InChIKeyDFXKIUPOHSWWHR-UHFFFAOYSA-N
MW362.19 g/mol
LogP5.15
Rot. Bonds5

About N-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine

N-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine (PubChem CID 63949206) has the molecular formula C15H15BrF3NO and a molecular weight of 362.19 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine
PubChem CID63949206
Molecular FormulaC15H15BrF3NO
Molecular Weight362.19 g/mol
Exact Mass361.03
IUPAC NameN-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccoc1)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C15H15BrF3NO/c1-2-6-20-14(10-5-7-21-9-10)12-4-3-11(16)8-13(12)15(17,18)19/h3-5,7-9,14,20H,2,6H2,1H3
InChIKeyDFXKIUPOHSWWHR-UHFFFAOYSA-N
XLogP5.15
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.19
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine (CID 63949206) is N-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine is CCCNC(c1ccoc1)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine?
The InChIKey is DFXKIUPOHSWWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3NO/c1-2-6-20-14(10-5-7-21-9-10)12-4-3-11(16)8-13(12)15(17,18)19/h3-5,7-9,14,20H,2,6H2,1H3.
What are the key properties of N-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine?
N-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine has a molecular weight of 362.19 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(trifluoromethyl)phenyl]-(furan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 63949206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).