3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline

C14H18BrF3N2O — CID 107335835

IUPAC3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCN1CCCC(CNc2ccc(OC(F)(F)F)c(Br)c2)C1
InChIInChI=1S/C14H18BrF3N2O/c1-20-6-2-3-10(9-20)8-19-11-4-5-13(12(15)7-11)21-14(16,17)18/h4-5,7,10,19H,2-3,6,8-9H2,1H3
InChIKeyGTZIXRNNONNTLS-UHFFFAOYSA-N
MW367.21 g/mol
LogP4.10
Rot. Bonds4

About 3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline

3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 107335835) has the molecular formula C14H18BrF3N2O and a molecular weight of 367.21 g/mol. Its IUPAC name is 3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID107335835
Molecular FormulaC14H18BrF3N2O
Molecular Weight367.21 g/mol
Exact Mass366.06
IUPAC Name3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCN1CCCC(CNc2ccc(OC(F)(F)F)c(Br)c2)C1
InChIInChI=1S/C14H18BrF3N2O/c1-20-6-2-3-10(9-20)8-19-11-4-5-13(12(15)7-11)21-14(16,17)18/h4-5,7,10,19H,2-3,6,8-9H2,1H3
InChIKeyGTZIXRNNONNTLS-UHFFFAOYSA-N
XLogP4.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335837
3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335909
3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107336077
3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 55100033
6-bromo-N-[(1-methylpiperidin-3-yl)methyl]naphthalen-2-amine
CID 81260551
N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline
CID 133430516
N-[(1-methylpiperidin-3-yl)methyl]quinoxalin-6-amine
CID 55100756
2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]phenol
CID 64780913
2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 113295642
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
2-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzoxazol-5-amine
CID 62656149
4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 107609339

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline (CID 107335835) is 3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline is CN1CCCC(CNc2ccc(OC(F)(F)F)c(Br)c2)C1.
What is the InChIKey of 3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is GTZIXRNNONNTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2O/c1-20-6-2-3-10(9-20)8-19-11-4-5-13(12(15)7-11)21-14(16,17)18/h4-5,7,10,19H,2-3,6,8-9H2,1H3.
What are the key properties of 3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline?
3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 367.21 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107335835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).