4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine

C15H17F3N2O — CID 140508777

IUPAC4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine
SMILESNCCC(N)Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)11-3-1-2-10(8-11)14-5-4-13(21-14)9-12(20)6-7-19/h1-5,8,12H,6-7,9,19-20H2
InChIKeyFJKDLULEVHREHR-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.18
Rot. Bonds5

About 4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine

4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine (PubChem CID 140508777) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine.

Molecular Properties

Compound Name4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine
PubChem CID140508777
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine
SMILESNCCC(N)Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)11-3-1-2-10(8-11)14-5-4-13(21-14)9-12(20)6-7-19/h1-5,8,12H,6-7,9,19-20H2
InChIKeyFJKDLULEVHREHR-UHFFFAOYSA-N
XLogP3.18
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine?
The IUPAC name of 4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine (CID 140508777) is 4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine.
What is the SMILES notation for 4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine?
The canonical SMILES for 4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine is NCCC(N)Cc1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine?
The InChIKey is FJKDLULEVHREHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c16-15(17,18)11-3-1-2-10(8-11)14-5-4-13(21-14)9-12(20)6-7-19/h1-5,8,12H,6-7,9,19-20H2.
What are the key properties of 4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine?
4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine has a molecular weight of 298.31 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]butane-1,3-diamine is sourced from PubChem (CID 140508777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).