1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine

C14H13BrF3NO — CID 64855524

IUPAC1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine
SMILESCCC(N)c1ccc(-c2ccc(Br)c(C(F)(F)F)c2)o1
InChIInChI=1S/C14H13BrF3NO/c1-2-11(19)13-6-5-12(20-13)8-3-4-10(15)9(7-8)14(16,17)18/h3-7,11H,2,19H2,1H3
InChIKeySXJKQRVDKYFTCG-UHFFFAOYSA-N
MW348.16 g/mol
LogP5.14
Rot. Bonds3

About 1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine

1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine (PubChem CID 64855524) has the molecular formula C14H13BrF3NO and a molecular weight of 348.16 g/mol. Its IUPAC name is 1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine
PubChem CID64855524
Molecular FormulaC14H13BrF3NO
Molecular Weight348.16 g/mol
Exact Mass347.01
IUPAC Name1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine
SMILESCCC(N)c1ccc(-c2ccc(Br)c(C(F)(F)F)c2)o1
InChIInChI=1S/C14H13BrF3NO/c1-2-11(19)13-6-5-12(20-13)8-3-4-10(15)9(7-8)14(16,17)18/h3-7,11H,2,19H2,1H3
InChIKeySXJKQRVDKYFTCG-UHFFFAOYSA-N
XLogP5.14
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.16
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine?
The IUPAC name of 1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine (CID 64855524) is 1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine.
What is the SMILES notation for 1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine?
The canonical SMILES for 1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine is CCC(N)c1ccc(-c2ccc(Br)c(C(F)(F)F)c2)o1.
What is the InChIKey of 1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine?
The InChIKey is SXJKQRVDKYFTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NO/c1-2-11(19)13-6-5-12(20-13)8-3-4-10(15)9(7-8)14(16,17)18/h3-7,11H,2,19H2,1H3.
What are the key properties of 1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine?
1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine has a molecular weight of 348.16 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-bromo-3-(trifluoromethyl)phenyl]furan-2-yl]propan-1-amine is sourced from PubChem (CID 64855524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).