N-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine

C23H24F4N2O — CID 178040063

IUPACN-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)C(Nc1ccc(F)cc1)CCC2
InChIInChI=1S/C23H24F4N2O/c1-3-6-15(14-16(7-4-2)23(25,26)27)22-29-20-9-5-8-19(21(20)30-22)28-18-12-10-17(24)11-13-18/h3,6-7,10-14,19,28H,4-5,8-9H2,1-2H3/b6-3-,15-14+,16-7-
InChIKeyQKZOEZWSTUFSJZ-ZZAMVELSSA-N
MW420.45 g/mol
LogP7.16
Rot. Bonds6

About N-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine

N-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine (PubChem CID 178040063) has the molecular formula C23H24F4N2O and a molecular weight of 420.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine
PubChem CID178040063
Molecular FormulaC23H24F4N2O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC NameN-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)C(Nc1ccc(F)cc1)CCC2
InChIInChI=1S/C23H24F4N2O/c1-3-6-15(14-16(7-4-2)23(25,26)27)22-29-20-9-5-8-19(21(20)30-22)28-18-12-10-17(24)11-13-18/h3,6-7,10-14,19,28H,4-5,8-9H2,1-2H3/b6-3-,15-14+,16-7-
InChIKeyQKZOEZWSTUFSJZ-ZZAMVELSSA-N
XLogP7.16
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.45
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2(1H)-Pyridinone, 5-ethyl-3-(((4-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454408
2(1H)-Pyridinone, 5-ethyl-3-(((7-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454411
3-[(4,7-difluoro-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one
CID 454413
2(1H)-Pyridinone, 5-ethyl-3-(((5-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454409
2(1H)-Pyridinone, 5-ethyl-3-(((6-fluoro-2-benzoxazolyl)methyl)amino)-6-methyl-
CID 454410
N-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethyl)aniline
CID 137956567
N-[2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-2-yl]ethyl]-2,2,2-trifluoroacetamide
CID 90121915
N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1-(1,2,3,6-tetrahydropyridin-2-yl)methanamine
CID 141430202
1-(2,6-difluorophenyl)-5-[5-[(E)-1,2-difluoroprop-1-enyl]-2-prop-1-en-2-yl-1,3-oxazol-4-yl]pyridin-2-one
CID 142695502
5-[(3Z,5Z)-3,7-difluoroocta-1,3,5-trien-4-yl]-4-[1-(2,6-difluorophenyl)-6-methylidene-3-pyridinyl]-2-piperidin-4-yl-1,3-oxazole
CID 143227485
(E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine;3-fluorobenzamide
CID 177051348
4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040495

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine?
The IUPAC name of N-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine (CID 178040063) is N-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine?
The canonical SMILES for N-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine is C/C=C\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)C(Nc1ccc(F)cc1)CCC2.
What is the InChIKey of N-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine?
The InChIKey is QKZOEZWSTUFSJZ-ZZAMVELSSA-N. The full InChI is InChI=1S/C23H24F4N2O/c1-3-6-15(14-16(7-4-2)23(25,26)27)22-29-20-9-5-8-19(21(20)30-22)28-18-12-10-17(24)11-13-18/h3,6-7,10-14,19,28H,4-5,8-9H2,1-2H3/b6-3-,15-14+,16-7-.
What are the key properties of N-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine?
N-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine has a molecular weight of 420.45 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-amine is sourced from PubChem (CID 178040063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).