N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine

C12H14BrF3N2O — CID 107335985

IUPACN-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine
SMILESFC(F)(F)Oc1ccc(NC2CCCNC2)cc1Br
InChIInChI=1S/C12H14BrF3N2O/c13-10-6-8(18-9-2-1-5-17-7-9)3-4-11(10)19-12(14,15)16/h3-4,6,9,17-18H,1-2,5,7H2
InChIKeyMUNGLGVHLJPFKW-UHFFFAOYSA-N
MW339.16 g/mol
LogP3.51
Rot. Bonds3

About N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine

N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine (PubChem CID 107335985) has the molecular formula C12H14BrF3N2O and a molecular weight of 339.16 g/mol. Its IUPAC name is N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine.

Molecular Properties

Compound NameN-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine
PubChem CID107335985
Molecular FormulaC12H14BrF3N2O
Molecular Weight339.16 g/mol
Exact Mass338.02
IUPAC NameN-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine
SMILESFC(F)(F)Oc1ccc(NC2CCCNC2)cc1Br
InChIInChI=1S/C12H14BrF3N2O/c13-10-6-8(18-9-2-1-5-17-7-9)3-4-11(10)19-12(14,15)16/h3-4,6,9,17-18H,1-2,5,7H2
InChIKeyMUNGLGVHLJPFKW-UHFFFAOYSA-N
XLogP3.51
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 53.51
H-Bond Donors ≤ 52
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-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335909
4-[3-bromo-4-(trifluoromethoxy)anilino]azepan-2-one
CID 107336161
N-[3-bromo-4-(trifluoromethoxy)phenyl]oxetan-3-amine
CID 107335872
3-bromo-N-(3-methoxycyclohexyl)-4-(trifluoromethoxy)aniline
CID 107335818
(3R)-N-(4-bromophenyl)piperidin-3-amine
CID 167150993
3-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]piperidine
CID 102714818
3-bromo-N-(2,2-dimethylcyclopentyl)-4-(trifluoromethoxy)aniline
CID 107335998
N-[4-[4-[4-(piperidin-4-ylamino)-2-(trifluoromethyl)phenoxy]phenoxy]phenyl]piperidin-3-amine
CID 123175116
N-[3-bromo-4-(trifluoromethoxy)phenyl]azetidine-3-carboxamide
CID 107336439
N-(4-chloro-3-methoxyphenyl)piperidin-3-amine
CID 107621326
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-pyrrolidin-2-ylacetamide
CID 107336406
N-piperidin-3-yl-5-(trifluoromethoxy)pyridin-2-amine
CID 114280857

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine?
The IUPAC name of N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine (CID 107335985) is N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine.
What is the SMILES notation for N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine?
The canonical SMILES for N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine is FC(F)(F)Oc1ccc(NC2CCCNC2)cc1Br.
What is the InChIKey of N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine?
The InChIKey is MUNGLGVHLJPFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O/c13-10-6-8(18-9-2-1-5-17-7-9)3-4-11(10)19-12(14,15)16/h3-4,6,9,17-18H,1-2,5,7H2.
What are the key properties of N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine?
N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine has a molecular weight of 339.16 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-(trifluoromethoxy)phenyl]piperidin-3-amine is sourced from PubChem (CID 107335985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).