[3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol

C19H18F3NO — CID 90832568

IUPAC[3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol
SMILESC=NC1Cc2ccc(Cc3cc(CO)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C19H18F3NO/c1-23-18-9-15-3-2-12(6-16(15)10-18)4-13-5-14(11-24)8-17(7-13)19(20,21)22/h2-3,5-8,18,24H,1,4,9-11H2
InChIKeyIDKYBPWFBHFLEF-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.96
Rot. Bonds4

About [3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol

[3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol (PubChem CID 90832568) has the molecular formula C19H18F3NO and a molecular weight of 333.35 g/mol. Its IUPAC name is [3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol
PubChem CID90832568
Molecular FormulaC19H18F3NO
Molecular Weight333.35 g/mol
Exact Mass333.13
IUPAC Name[3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol
SMILESC=NC1Cc2ccc(Cc3cc(CO)cc(C(F)(F)F)c3)cc2C1
InChIInChI=1S/C19H18F3NO/c1-23-18-9-15-3-2-12(6-16(15)10-18)4-13-5-14(11-24)8-17(7-13)19(20,21)22/h2-3,5-8,18,24H,1,4,9-11H2
InChIKeyIDKYBPWFBHFLEF-UHFFFAOYSA-N
XLogP3.96
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol (CID 90832568) is [3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol is C=NC1Cc2ccc(Cc3cc(CO)cc(C(F)(F)F)c3)cc2C1.
What is the InChIKey of [3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol?
The InChIKey is IDKYBPWFBHFLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO/c1-23-18-9-15-3-2-12(6-16(15)10-18)4-13-5-14(11-24)8-17(7-13)19(20,21)22/h2-3,5-8,18,24H,1,4,9-11H2.
What are the key properties of [3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol?
[3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol has a molecular weight of 333.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(methylideneamino)-2,3-dihydro-1H-inden-5-yl]methyl]-5-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 90832568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).