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

C24H29F4N2OP — CID 178040885

IUPAC(4-fluorophenyl)methanamine;[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane
SMILESC/C=C(P)\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2.NCc1ccc(F)cc1
InChIInChI=1S/C17H21F3NOP.C7H8FN/c1-3-7-11(17(18,19)20)10-12(15(23)4-2)16-21-13-8-5-6-9-14(13)22-16;8-7-3-1-6(5-9)2-4-7/h4,7,10H,3,5-6,8-9,23H2,1-2H3;1-4H,5,9H2/b11-7-,12-10+,15-4+;
InChIKeyNXFLHHLYRKAOTM-MUIIAQSKSA-N
MW468.48 g/mol
LogP6.90
Rot. Bonds5

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

(4-fluorophenyl)methanamine;[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane (PubChem CID 178040885) has the molecular formula C24H29F4N2OP and a molecular weight of 468.48 g/mol. Its IUPAC name is (4-fluorophenyl)methanamine;[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane.

Molecular Properties

Compound Name(4-fluorophenyl)methanamine;[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane
PubChem CID178040885
Molecular FormulaC24H29F4N2OP
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC Name(4-fluorophenyl)methanamine;[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane
SMILESC/C=C(P)\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2.NCc1ccc(F)cc1
InChIInChI=1S/C17H21F3NOP.C7H8FN/c1-3-7-11(17(18,19)20)10-12(15(23)4-2)16-21-13-8-5-6-9-14(13)22-16;8-7-3-1-6(5-9)2-4-7/h4,7,10H,3,5-6,8-9,23H2,1-2H3;1-4H,5,9H2/b11-7-,12-10+,15-4+;
InChIKeyNXFLHHLYRKAOTM-MUIIAQSKSA-N
XLogP6.90
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methanamine;[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane?
The IUPAC name of (4-fluorophenyl)methanamine;[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane (CID 178040885) is (4-fluorophenyl)methanamine;[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane.
What is the SMILES notation for (4-fluorophenyl)methanamine;[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane?
The canonical SMILES for (4-fluorophenyl)methanamine;[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane is C/C=C(P)\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2.NCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methanamine;[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane?
The InChIKey is NXFLHHLYRKAOTM-MUIIAQSKSA-N. The full InChI is InChI=1S/C17H21F3NOP.C7H8FN/c1-3-7-11(17(18,19)20)10-12(15(23)4-2)16-21-13-8-5-6-9-14(13)22-16;8-7-3-1-6(5-9)2-4-7/h4,7,10H,3,5-6,8-9,23H2,1-2H3;1-4H,5,9H2/b11-7-,12-10+,15-4+;.
What are the key properties of (4-fluorophenyl)methanamine;[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane?
(4-fluorophenyl)methanamine;[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane has a molecular weight of 468.48 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methanamine;[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane is sourced from PubChem (CID 178040885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).