N-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide

C16H15F3N2O2 — CID 167449506

IUPACN-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2nc(C3CCC(F)(F)CC3)oc2cc1F
InChIInChI=1S/C16H15F3N2O2/c1-2-14(22)20-11-8-12-13(7-10(11)17)23-15(21-12)9-3-5-16(18,19)6-4-9/h2,7-9H,1,3-6H2,(H,20,22)
InChIKeyDKDFJYRCVASKHN-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.38
Rot. Bonds3

About N-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide

N-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide (PubChem CID 167449506) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is N-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide
PubChem CID167449506
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC NameN-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2nc(C3CCC(F)(F)CC3)oc2cc1F
InChIInChI=1S/C16H15F3N2O2/c1-2-14(22)20-11-8-12-13(7-10(11)17)23-15(21-12)9-3-5-16(18,19)6-4-9/h2,7-9H,1,3-6H2,(H,20,22)
InChIKeyDKDFJYRCVASKHN-UHFFFAOYSA-N
XLogP4.38
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-5-ethynyl-6-fluoro-1,3-benzoxazole
CID 166973320
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 55766507
N-(2,4-difluorophenyl)prop-2-enamide
CID 23202681
3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)amino]-2-methyl-3-oxopropanoic acid
CID 122099672
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-(prop-2-enylamino)acetamide
CID 79285004
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone;ethane
CID 178176303
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 166410997
methyl 1-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoyl]cyclopropane-1-carboxylate
CID 99634320
(1S)-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3-fluoro-2-methylphenyl)cyclopentane-1-carboxylic acid
CID 118882065
3-amino-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)propanamide
CID 83627412
1-amino-N-(2-cyclopropyl-1,3-benzoxazol-6-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119342258
4-(aminomethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)oxane-4-carboxamide;hydrochloride
CID 120924638

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide?
The IUPAC name of N-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide (CID 167449506) is N-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide?
The canonical SMILES for N-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide is C=CC(=O)Nc1cc2nc(C3CCC(F)(F)CC3)oc2cc1F.
What is the InChIKey of N-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide?
The InChIKey is DKDFJYRCVASKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-2-14(22)20-11-8-12-13(7-10(11)17)23-15(21-12)9-3-5-16(18,19)6-4-9/h2,7-9H,1,3-6H2,(H,20,22).
What are the key properties of N-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide?
N-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide has a molecular weight of 324.30 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-difluorocyclohexyl)-6-fluoro-1,3-benzoxazol-5-yl]prop-2-enamide is sourced from PubChem (CID 167449506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).