methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol

C21H32F3NO — CID 153345852

IUPACmethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol
SMILESCC1CCC1.CCC/C(C)=N/c1c(C)cc(C(C)(C)O)cc1C(F)(F)F
InChIInChI=1S/C16H22F3NO.C5H10/c1-6-7-11(3)20-14-10(2)8-12(15(4,5)21)9-13(14)16(17,18)19;1-5-3-2-4-5/h8-9,21H,6-7H2,1-5H3;5H,2-4H2,1H3/b20-11+;
InChIKeyXPJWSTVUJPEZSW-DOELHFPHSA-N
MW371.49 g/mol
LogP6.94
Rot. Bonds4

About methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol

methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol (PubChem CID 153345852) has the molecular formula C21H32F3NO and a molecular weight of 371.49 g/mol. Its IUPAC name is methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol.

Molecular Properties

Compound Namemethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol
PubChem CID153345852
Molecular FormulaC21H32F3NO
Molecular Weight371.49 g/mol
Exact Mass371.24
IUPAC Namemethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol
SMILESCC1CCC1.CCC/C(C)=N/c1c(C)cc(C(C)(C)O)cc1C(F)(F)F
InChIInChI=1S/C16H22F3NO.C5H10/c1-6-7-11(3)20-14-10(2)8-12(15(4,5)21)9-13(14)16(17,18)19;1-5-3-2-4-5/h8-9,21H,6-7H2,1-5H3;5H,2-4H2,1H3/b20-11+;
InChIKeyXPJWSTVUJPEZSW-DOELHFPHSA-N
XLogP6.94
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.49
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-bromo-2-methyl-6-(trifluoromethyl)phenyl]pentan-2-imine
CID 153345914
methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;7,7,7-trifluoro-5,5-dimethylheptan-3-one
CID 153345767
N-[5-cyclopropyl-2-methyl-4-(trifluoromethyl)phenyl]pentan-2-imine
CID 153345587
2-[2,5-difluoro-3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol
CID 153346138
1,1-dimethylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol;1-(2,2,3,3-tetrafluorocyclobutyl)butan-2-one
CID 153346131
2-[2,6-difluoro-3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol
CID 153345686
5-cyclopropyl-5-methylhexan-3-one;1,1-dimethylcyclobutane;ethane;2-[3-methyl-4-(pentan-2-ylideneamino)phenyl]propan-2-ol
CID 153345639
2-[4-methyl-3-(pentan-2-ylideneamino)-5-(1,3-thiazol-2-yl)-2-(trifluoromethyl)phenyl]propan-2-ol
CID 146234062
1-(1-hydroxycyclobutyl)butan-2-one;methylcyclobutane;N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pentan-2-imine
CID 153345732
N-(5-fluoro-2,4-dimethylphenyl)butan-2-imine;methylcyclopropane
CID 154643413
N-(3,5-difluoro-2-methylphenyl)butan-2-imine;methylcyclobutane;6,6,6-trifluoro-5,5-dimethylhexan-3-one
CID 153346100
1-butanoyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 60531568

Frequently Asked Questions

What is the IUPAC name of methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol?
The IUPAC name of methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol (CID 153345852) is methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol.
What is the SMILES notation for methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol?
The canonical SMILES for methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol is CC1CCC1.CCC/C(C)=N/c1c(C)cc(C(C)(C)O)cc1C(F)(F)F.
What is the InChIKey of methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol?
The InChIKey is XPJWSTVUJPEZSW-DOELHFPHSA-N. The full InChI is InChI=1S/C16H22F3NO.C5H10/c1-6-7-11(3)20-14-10(2)8-12(15(4,5)21)9-13(14)16(17,18)19;1-5-3-2-4-5/h8-9,21H,6-7H2,1-5H3;5H,2-4H2,1H3/b20-11+;.
What are the key properties of methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol?
methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol has a molecular weight of 371.49 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyclobutane;2-[3-methyl-4-(pentan-2-ylideneamino)-5-(trifluoromethyl)phenyl]propan-2-ol is sourced from PubChem (CID 153345852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).