4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline

C13H16BrF3N2 — CID 65483818

IUPAC4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCC1CCNCC1
InChIInChI=1S/C13H16BrF3N2/c14-10-1-2-12(11(7-10)13(15,16)17)19-8-9-3-5-18-6-4-9/h1-2,7,9,18-19H,3-6,8H2
InChIKeyVYDLHFVPVQDWIX-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.88
Rot. Bonds3

About 4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline

4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline (PubChem CID 65483818) has the molecular formula C13H16BrF3N2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline
PubChem CID65483818
Molecular FormulaC13H16BrF3N2
Molecular Weight337.18 g/mol
Exact Mass336.04
IUPAC Name4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(Br)ccc1NCC1CCNCC1
InChIInChI=1S/C13H16BrF3N2/c14-10-1-2-12(11(7-10)13(15,16)17)19-8-9-3-5-18-6-4-9/h1-2,7,9,18-19H,3-6,8H2
InChIKeyVYDLHFVPVQDWIX-UHFFFAOYSA-N
XLogP3.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-bromo-2-(trifluoromethyl)anilino]-N-(cyclopropylmethyl)acetamide
CID 60791450
4-bromo-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)aniline
CID 59557088
4-bromo-N-(2-cyclohexyloxyethyl)-2-(trifluoromethyl)aniline
CID 65484392
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 65485563
N-[5-bromo-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 107286818
2-methyl-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)aniline
CID 79708126
4-bromo-N-(4,4,4-trifluorobutyl)-2-(trifluoromethyl)aniline
CID 115513559
5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline
CID 107414090
4-bromo-N-(1-cyclopropylbutan-2-yl)-2-(trifluoromethyl)aniline
CID 65484790
4-bromo-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(trifluoromethyl)aniline
CID 107389302
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
4-bromo-N-[(4-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 60790630

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline (CID 65483818) is 4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline is FC(F)(F)c1cc(Br)ccc1NCC1CCNCC1.
What is the InChIKey of 4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline?
The InChIKey is VYDLHFVPVQDWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2/c14-10-1-2-12(11(7-10)13(15,16)17)19-8-9-3-5-18-6-4-9/h1-2,7,9,18-19H,3-6,8H2.
What are the key properties of 4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline has a molecular weight of 337.18 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 65483818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).