4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole

C23H26F4N2O — CID 178040495

IUPAC4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2.Nc1ccc(F)cc1
InChIInChI=1S/C17H20F3NO.C6H6FN/c1-3-7-12(11-13(8-4-2)17(18,19)20)16-21-14-9-5-6-10-15(14)22-16;7-5-1-3-6(8)4-2-5/h3,7-8,11H,4-6,9-10H2,1-2H3;1-4H,8H2/b7-3-,12-11+,13-8-;
InChIKeySOFVPNIAFRIWLQ-OVHXEYJRSA-N
MW422.47 g/mol
LogP6.82
Rot. Bonds4

About 4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole

4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 178040495) has the molecular formula C23H26F4N2O and a molecular weight of 422.47 g/mol. Its IUPAC name is 4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID178040495
Molecular FormulaC23H26F4N2O
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2.Nc1ccc(F)cc1
InChIInChI=1S/C17H20F3NO.C6H6FN/c1-3-7-12(11-13(8-4-2)17(18,19)20)16-21-14-9-5-6-10-15(14)22-16;7-5-1-3-6(8)4-2-5/h3,7-8,11H,4-6,9-10H2,1-2H3;1-4H,8H2/b7-3-,12-11+,13-8-;
InChIKeySOFVPNIAFRIWLQ-OVHXEYJRSA-N
XLogP6.82
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.47
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole with MolForge

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Launch Full Analysis

Related Compounds

5-ethyl-3-[2-(7-fluoro-1,3-benzoxazol-2-yl)ethyl]-6-methyl-1H-pyridin-2-one
CID 454806
trans-3-[2-(Benzoxazol-2-yl)ethenyl]-5-ethyl-6-methylpyridin-2(1H)-one
CID 5327635
cis-3-[2-(Benzoxazol-2-yl)ethenyl]-5-ethyl-6-methylpyridin-2(1H)-one
CID 5327636
3-[3-(Benzoxazol-2-yl)propyl]-5-ethyl-6-methylpyridin-2(1H)-one
CID 454828
3-[2-(1,3-benzoxazol-2-yl)ethyl]-5-(1,1-difluoroethyl)-6-methyl-1H-pyridin-2-one
CID 21690619
3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethylidene)-5-(trifluoromethyl)-1H-indol-2-one
CID 136087768
7-fluoro-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethylidene)-1H-indol-2-one
CID 136115424
5-fluoro-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethylidene)-1H-indol-2-one
CID 136128210
6-fluoro-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-ylmethylidene)-1H-indol-2-one
CID 136199944
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of 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) is 4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for 4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for 4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole is C/C=C\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2.Nc1ccc(F)cc1.
What is the InChIKey of 4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is SOFVPNIAFRIWLQ-OVHXEYJRSA-N. The full InChI is InChI=1S/C17H20F3NO.C6H6FN/c1-3-7-12(11-13(8-4-2)17(18,19)20)16-21-14-9-5-6-10-15(14)22-16;7-5-1-3-6(8)4-2-5/h3,7-8,11H,4-6,9-10H2,1-2H3;1-4H,8H2/b7-3-,12-11+,13-8-;.
What are the key properties of 4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 422.47 g/mol, XLogP of 6.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 178040495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).