N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline

C18H14F3NO — CID 70834550

IUPACN-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(-c2ccc(CNc3ccccc3)o2)cc1
InChIInChI=1S/C18H14F3NO/c19-18(20,21)14-8-6-13(7-9-14)17-11-10-16(23-17)12-22-15-4-2-1-3-5-15/h1-11,22H,12H2
InChIKeyJCAOBFMVEQJVOG-UHFFFAOYSA-N
MW317.31 g/mol
LogP5.58
Rot. Bonds4

About N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline

N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline (PubChem CID 70834550) has the molecular formula C18H14F3NO and a molecular weight of 317.31 g/mol. Its IUPAC name is N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline
PubChem CID70834550
Molecular FormulaC18H14F3NO
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC NameN-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(-c2ccc(CNc3ccccc3)o2)cc1
InChIInChI=1S/C18H14F3NO/c19-18(20,21)14-8-6-13(7-9-14)17-11-10-16(23-17)12-22-15-4-2-1-3-5-15/h1-11,22H,12H2
InChIKeyJCAOBFMVEQJVOG-UHFFFAOYSA-N
XLogP5.58
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.31
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline?
The IUPAC name of N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline (CID 70834550) is N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline.
What is the SMILES notation for N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline?
The canonical SMILES for N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline is FC(F)(F)c1ccc(-c2ccc(CNc3ccccc3)o2)cc1.
What is the InChIKey of N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline?
The InChIKey is JCAOBFMVEQJVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO/c19-18(20,21)14-8-6-13(7-9-14)17-11-10-16(23-17)12-22-15-4-2-1-3-5-15/h1-11,22H,12H2.
What are the key properties of N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline?
N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline has a molecular weight of 317.31 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methyl]aniline is sourced from PubChem (CID 70834550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).