N-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine

C13H17ClF3N3O — CID 123834634

IUPACN-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine
SMILESCNc1cc(N2CCCC(C(F)(F)F)C2)c(Cl)cc1NO
InChIInChI=1S/C13H17ClF3N3O/c1-18-10-6-12(9(14)5-11(10)19-21)20-4-2-3-8(7-20)13(15,16)17/h5-6,8,18-19,21H,2-4,7H2,1H3
InChIKeyBVTOLVYBXFUFDS-UHFFFAOYSA-N
MW323.75 g/mol
LogP3.96
Rot. Bonds3

About N-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine

N-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine (PubChem CID 123834634) has the molecular formula C13H17ClF3N3O and a molecular weight of 323.75 g/mol. Its IUPAC name is N-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine.

Molecular Properties

Compound NameN-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine
PubChem CID123834634
Molecular FormulaC13H17ClF3N3O
Molecular Weight323.75 g/mol
Exact Mass323.10
IUPAC NameN-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine
SMILESCNc1cc(N2CCCC(C(F)(F)F)C2)c(Cl)cc1NO
InChIInChI=1S/C13H17ClF3N3O/c1-18-10-6-12(9(14)5-11(10)19-21)20-4-2-3-8(7-20)13(15,16)17/h5-6,8,18-19,21H,2-4,7H2,1H3
InChIKeyBVTOLVYBXFUFDS-UHFFFAOYSA-N
XLogP3.96
TPSA47.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine?
The IUPAC name of N-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine (CID 123834634) is N-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine.
What is the SMILES notation for N-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine?
The canonical SMILES for N-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine is CNc1cc(N2CCCC(C(F)(F)F)C2)c(Cl)cc1NO.
What is the InChIKey of N-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine?
The InChIKey is BVTOLVYBXFUFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O/c1-18-10-6-12(9(14)5-11(10)19-21)20-4-2-3-8(7-20)13(15,16)17/h5-6,8,18-19,21H,2-4,7H2,1H3.
What are the key properties of N-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine?
N-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine has a molecular weight of 323.75 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(methylamino)-4-[3-(trifluoromethyl)piperidin-1-yl]phenyl]hydroxylamine is sourced from PubChem (CID 123834634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).