N-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate

C18H13F4N4O3- — CID 163580854

IUPACN-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate
SMILESO=c1oc2ccc(C(F)(F)F)cc2n1C/C([O-])=N/Cc1nc2c([nH]1)CCC(F)=C2
InChIInChI=1S/C18H14F4N4O3/c19-10-2-3-11-12(6-10)25-15(24-11)7-23-16(27)8-26-13-5-9(18(20,21)22)1-4-14(13)29-17(26)28/h1,4-6H,2-3,7-8H2,(H,23,27)(H,24,25)/p-1
InChIKeyKFCKINGMQOGFDA-UHFFFAOYSA-M
MW409.32 g/mol
LogP2.55
Rot. Bonds4

About N-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate

N-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate (PubChem CID 163580854) has the molecular formula C18H13F4N4O3- and a molecular weight of 409.32 g/mol. Its IUPAC name is N-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate.

Molecular Properties

Compound NameN-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate
PubChem CID163580854
Molecular FormulaC18H13F4N4O3-
Molecular Weight409.32 g/mol
Exact Mass409.09
IUPAC NameN-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate
SMILESO=c1oc2ccc(C(F)(F)F)cc2n1C/C([O-])=N/Cc1nc2c([nH]1)CCC(F)=C2
InChIInChI=1S/C18H14F4N4O3/c19-10-2-3-11-12(6-10)25-15(24-11)7-23-16(27)8-26-13-5-9(18(20,21)22)1-4-14(13)29-17(26)28/h1,4-6H,2-3,7-8H2,(H,23,27)(H,24,25)/p-1
InChIKeyKFCKINGMQOGFDA-UHFFFAOYSA-M
XLogP2.55
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate?
The IUPAC name of N-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate (CID 163580854) is N-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate.
What is the SMILES notation for N-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate?
The canonical SMILES for N-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate is O=c1oc2ccc(C(F)(F)F)cc2n1C/C([O-])=N/Cc1nc2c([nH]1)CCC(F)=C2.
What is the InChIKey of N-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate?
The InChIKey is KFCKINGMQOGFDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14F4N4O3/c19-10-2-3-11-12(6-10)25-15(24-11)7-23-16(27)8-26-13-5-9(18(20,21)22)1-4-14(13)29-17(26)28/h1,4-6H,2-3,7-8H2,(H,23,27)(H,24,25)/p-1.
What are the key properties of N-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate?
N-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate has a molecular weight of 409.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate is sourced from PubChem (CID 163580854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).