[(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol

C17H21F3N2O4 — CID 166557943

IUPAC[(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol
SMILESCC(C)c1nc2cc(C(O)(O)NCC3(O)CCC3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C17H21F3N2O4/c1-9(2)14-22-12-7-10(6-11(13(12)26-14)16(18,19)20)17(24,25)21-8-15(23)4-3-5-15/h6-7,9,21,23-25H,3-5,8H2,1-2H3
InChIKeyQHVJVVDTTDRZFH-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.57
Rot. Bonds5

About [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol

[(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol (PubChem CID 166557943) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol.

Molecular Properties

Compound Name[(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol
PubChem CID166557943
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Name[(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol
SMILESCC(C)c1nc2cc(C(O)(O)NCC3(O)CCC3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C17H21F3N2O4/c1-9(2)14-22-12-7-10(6-11(13(12)26-14)16(18,19)20)17(24,25)21-8-15(23)4-3-5-15/h6-7,9,21,23-25H,3-5,8H2,1-2H3
InChIKeyQHVJVVDTTDRZFH-UHFFFAOYSA-N
XLogP2.57
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

azetidine;2-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]ethanol
CID 166556824
2-[[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclohexan-1-ol
CID 166557173
trans-(1S,2S)-2-[[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclohexan-1-ol
CID 166556290
N-[2-(3,3-difluoroazetidin-1-yl)ethyl]-2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-amine
CID 166557719
2-propan-2-yl-5-(trifluoromethyl)-1,3-benzoxazol-7-amine
CID 82232029
2-methoxy-N-[[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]cyclopentan-1-amine
CID 166556677
7-tert-butyl-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 82231467
[7-(difluoromethyl)-2-propan-2-yl-1,3-benzoxazol-5-yl]methanol
CID 166557542
1-(7-chloro-2-propan-2-yl-1,3-benzoxazol-5-yl)-N-methylmethanamine;cyclopentane
CID 166557075
cis-(1S,2R)-2-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-5-yl)methylamino]cyclopentan-1-ol
CID 166557590
1-[[3-bromo-5-(trifluoromethyl)anilino]methyl]cycloheptan-1-ol
CID 65490239
trans-(1R,2R)-2-[(6,7-difluoro-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl-methylamino]cyclopentan-1-ol
CID 167274608

Frequently Asked Questions

What is the IUPAC name of [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol?
The IUPAC name of [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol (CID 166557943) is [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol.
What is the SMILES notation for [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol?
The canonical SMILES for [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol is CC(C)c1nc2cc(C(O)(O)NCC3(O)CCC3)cc(C(F)(F)F)c2o1.
What is the InChIKey of [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol?
The InChIKey is QHVJVVDTTDRZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-9(2)14-22-12-7-10(6-11(13(12)26-14)16(18,19)20)17(24,25)21-8-15(23)4-3-5-15/h6-7,9,21,23-25H,3-5,8H2,1-2H3.
What are the key properties of [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol?
[(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol has a molecular weight of 374.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-hydroxycyclobutyl)methylamino]-[2-propan-2-yl-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methanediol is sourced from PubChem (CID 166557943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).