(1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine

C14H14F4N2O — CID 162558482

IUPAC(1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine
SMILESCC/C=C(C(\F)=C/N)/c1nc2c(o1)CCC(C(F)(F)F)=C2
InChIInChI=1S/C14H14F4N2O/c1-2-3-9(10(15)7-19)13-20-11-6-8(14(16,17)18)4-5-12(11)21-13/h3,6-7H,2,4-5,19H2,1H3/b9-3+,10-7+
InChIKeyROPGCTRBAPZCNG-NCOOIIRRSA-N
MW302.27 g/mol
LogP4.13
Rot. Bonds3

About (1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine

(1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine (PubChem CID 162558482) has the molecular formula C14H14F4N2O and a molecular weight of 302.27 g/mol. Its IUPAC name is (1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine
PubChem CID162558482
Molecular FormulaC14H14F4N2O
Molecular Weight302.27 g/mol
Exact Mass302.10
IUPAC Name(1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine
SMILESCC/C=C(C(\F)=C/N)/c1nc2c(o1)CCC(C(F)(F)F)=C2
InChIInChI=1S/C14H14F4N2O/c1-2-3-9(10(15)7-19)13-20-11-6-8(14(16,17)18)4-5-12(11)21-13/h3,6-7H,2,4-5,19H2,1H3/b9-3+,10-7+
InChIKeyROPGCTRBAPZCNG-NCOOIIRRSA-N
XLogP4.13
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-Ethyl-7-fluorocyclohepta-1,3,6-trien-1-yl)-7-methyl-5-(trifluoromethyl)-8,9-dihydrocycloocta[d][1,3]oxazole
CID 123637538
4-Methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole
CID 134580655
Ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292477
2-Methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292478
N-[4-[5-(trifluoromethyl)-4,5-dihydro-1,3-benzoxazol-2-yl]-1,2-dihydropyridin-5-yl]acetamide
CID 162558490
(2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040557
2,5,6-Trimethyl-4,7-dimethylidene-1,3-benzoxazole
CID 58975922
2,6-Dimethyl-4,5-dihydro-1,3-benzoxazole
CID 90363980
2,5-Dimethyl-6,7-dihydro-1,3-benzoxazole
CID 90363986
4-Ethenyl-5-pent-2-en-3-yl-2-propan-2-yl-1,3-oxazole
CID 91529250
(E)-2-(6,7-dihydro-1,3-benzoxazol-2-yl)but-2-enenitrile
CID 138667647
4-cyclohexa-1,3-dien-1-yl-5-[(1E,6Z)-cycloocta-1,6-dien-1-yl]-2-methyl-1,3-oxazole
CID 142839575

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine?
The IUPAC name of (1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine (CID 162558482) is (1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine.
What is the SMILES notation for (1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine?
The canonical SMILES for (1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine is CC/C=C(C(\F)=C/N)/c1nc2c(o1)CCC(C(F)(F)F)=C2.
What is the InChIKey of (1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine?
The InChIKey is ROPGCTRBAPZCNG-NCOOIIRRSA-N. The full InChI is InChI=1S/C14H14F4N2O/c1-2-3-9(10(15)7-19)13-20-11-6-8(14(16,17)18)4-5-12(11)21-13/h3,6-7H,2,4-5,19H2,1H3/b9-3+,10-7+.
What are the key properties of (1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine?
(1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine has a molecular weight of 302.27 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine is sourced from PubChem (CID 162558482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).