carbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium

C14H18F3NOY-2 — CID 166108122

IUPACcarbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium
SMILESCOc1cc(C(F)(F)F)[c-]cc1[C@@H]1CCCNC1.[CH3-].[Y]
InChIInChI=1S/C13H15F3NO.CH3.Y/c1-18-12-7-10(13(14,15)16)4-5-11(12)9-3-2-6-17-8-9;;/h5,7,9,17H,2-3,6,8H2,1H3;1H3;/q2*-1;/t9-;;/m1../s1
InChIKeyRHMONZVFOFFYCE-KLQYNRQASA-N
MW362.20 g/mol
LogP3.43
Rot. Bonds2

About carbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium

carbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium (PubChem CID 166108122) has the molecular formula C14H18F3NOY-2 and a molecular weight of 362.20 g/mol. Its IUPAC name is carbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium.

Molecular Properties

Compound Namecarbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium
PubChem CID166108122
Molecular FormulaC14H18F3NOY-2
Molecular Weight362.20 g/mol
Exact Mass362.04
IUPAC Namecarbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium
SMILESCOc1cc(C(F)(F)F)[c-]cc1[C@@H]1CCCNC1.[CH3-].[Y]
InChIInChI=1S/C13H15F3NO.CH3.Y/c1-18-12-7-10(13(14,15)16)4-5-11(12)9-3-2-6-17-8-9;;/h5,7,9,17H,2-3,6,8H2,1H3;1H3;/q2*-1;/t9-;;/m1../s1
InChIKeyRHMONZVFOFFYCE-KLQYNRQASA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium?
The IUPAC name of carbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium (CID 166108122) is carbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium.
What is the SMILES notation for carbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium?
The canonical SMILES for carbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium is COc1cc(C(F)(F)F)[c-]cc1[C@@H]1CCCNC1.[CH3-].[Y].
What is the InChIKey of carbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium?
The InChIKey is RHMONZVFOFFYCE-KLQYNRQASA-N. The full InChI is InChI=1S/C13H15F3NO.CH3.Y/c1-18-12-7-10(13(14,15)16)4-5-11(12)9-3-2-6-17-8-9;;/h5,7,9,17H,2-3,6,8H2,1H3;1H3;/q2*-1;/t9-;;/m1../s1.
What are the key properties of carbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium?
carbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium has a molecular weight of 362.20 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(3S)-3-[2-methoxy-4-(trifluoromethyl)benzene-5-id-1-yl]piperidine;yttrium is sourced from PubChem (CID 166108122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).