(NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine

C21H22F3NO — CID 118371893

IUPAC(NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine
SMILESCCCC1(CCC(F)(F)F)c2ccccc2-c2ccc(/C(C)=N/O)cc21
InChIInChI=1S/C21H22F3NO/c1-3-10-20(11-12-21(22,23)24)18-7-5-4-6-16(18)17-9-8-15(13-19(17)20)14(2)25-26/h4-9,13,26H,3,10-12H2,1-2H3/b25-14+
InChIKeyCSSNPOOZEZSTIS-AFUMVMLFSA-N
MW361.41 g/mol
LogP6.29
Rot. Bonds5

About (NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine

(NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine (PubChem CID 118371893) has the molecular formula C21H22F3NO and a molecular weight of 361.41 g/mol. Its IUPAC name is (NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine
PubChem CID118371893
Molecular FormulaC21H22F3NO
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name(NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine
SMILESCCCC1(CCC(F)(F)F)c2ccccc2-c2ccc(/C(C)=N/O)cc21
InChIInChI=1S/C21H22F3NO/c1-3-10-20(11-12-21(22,23)24)18-7-5-4-6-16(18)17-9-8-15(13-19(17)20)14(2)25-26/h4-9,13,26H,3,10-12H2,1-2H3/b25-14+
InChIKeyCSSNPOOZEZSTIS-AFUMVMLFSA-N
XLogP6.29
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.41
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine (CID 118371893) is (NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine is CCCC1(CCC(F)(F)F)c2ccccc2-c2ccc(/C(C)=N/O)cc21.
What is the InChIKey of (NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine?
The InChIKey is CSSNPOOZEZSTIS-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H22F3NO/c1-3-10-20(11-12-21(22,23)24)18-7-5-4-6-16(18)17-9-8-15(13-19(17)20)14(2)25-26/h4-9,13,26H,3,10-12H2,1-2H3/b25-14+.
What are the key properties of (NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine?
(NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine has a molecular weight of 361.41 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[9-propyl-9-(3,3,3-trifluoropropyl)fluoren-2-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 118371893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).