1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea

C20H18F9N5O — CID 145136832

IUPAC1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(N(N)/C=C(\N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H18F9N5O/c1-11-4-2-3-5-14(11)33-16(35)32-12-6-8-13(9-7-12)34(31)10-15(30)17(21,22)18(23,24)19(25,26)20(27,28)29/h2-10H,30-31H2,1H3,(H2,32,33,35)/b15-10-
InChIKeyGIHLUNUGRDQQNI-GDNBJRDFSA-N
MW515.38 g/mol
LogP5.59
Rot. Bonds7

About 1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea

1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea (PubChem CID 145136832) has the molecular formula C20H18F9N5O and a molecular weight of 515.38 g/mol. Its IUPAC name is 1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea
PubChem CID145136832
Molecular FormulaC20H18F9N5O
Molecular Weight515.38 g/mol
Exact Mass515.14
IUPAC Name1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(N(N)/C=C(\N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C20H18F9N5O/c1-11-4-2-3-5-14(11)33-16(35)32-12-6-8-13(9-7-12)34(31)10-15(30)17(21,22)18(23,24)19(25,26)20(27,28)29/h2-10H,30-31H2,1H3,(H2,32,33,35)/b15-10-
InChIKeyGIHLUNUGRDQQNI-GDNBJRDFSA-N
XLogP5.59
TPSA96.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.38
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea (CID 145136832) is 1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ccc(N(N)/C=C(\N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea?
The InChIKey is GIHLUNUGRDQQNI-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H18F9N5O/c1-11-4-2-3-5-14(11)33-16(35)32-12-6-8-13(9-7-12)34(31)10-15(30)17(21,22)18(23,24)19(25,26)20(27,28)29/h2-10H,30-31H2,1H3,(H2,32,33,35)/b15-10-.
What are the key properties of 1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea?
1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea has a molecular weight of 515.38 g/mol, XLogP of 5.59, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 145136832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).