4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline

C15H17F3N2O — CID 81116722

IUPAC4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline
SMILESCc1occc1CN(C)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O/c1-10-11(5-6-21-10)8-20(2)9-12-3-4-13(19)7-14(12)15(16,17)18/h3-7H,8-9,19H2,1-2H3
InChIKeyRFCNYKWCOGJYFT-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.82
Rot. Bonds4

About 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline

4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline (PubChem CID 81116722) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline
PubChem CID81116722
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline
SMILESCc1occc1CN(C)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O/c1-10-11(5-6-21-10)8-20(2)9-12-3-4-13(19)7-14(12)15(16,17)18/h3-7H,8-9,19H2,1-2H3
InChIKeyRFCNYKWCOGJYFT-UHFFFAOYSA-N
XLogP3.82
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117342
4-(aminomethyl)-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-(trifluoromethyl)aniline
CID 61426224
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline
CID 81117412
3-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline
CID 61426758
3-fluoro-5-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]aniline
CID 112646011
5-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]pentan-1-ol
CID 107198188
4-[[cyclopentylmethyl(methyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81116864
4-[[2-methylpropyl(propan-2-yl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117760
4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81116723
tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate
CID 134576474
2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]-N-cyclopropylacetamide
CID 81117715
N-(5-amino-2-fluorophenyl)-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]acetamide
CID 61426513

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline (CID 81116722) is 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline is Cc1occc1CN(C)Cc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is RFCNYKWCOGJYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-10-11(5-6-21-10)8-20(2)9-12-3-4-13(19)7-14(12)15(16,17)18/h3-7H,8-9,19H2,1-2H3.
What are the key properties of 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline?
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 298.31 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81116722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).