9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate

C25H21F3N2O3 — CID 169470459

IUPAC9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
SMILESNc1ccc(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1OC(F)(F)F
InChIInChI=1S/C25H21F3N2O3/c26-25(27,28)33-23-14-16(11-12-22(23)29)6-5-13-30-24(31)32-15-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-12,14,21H,13,15,29H2,(H,30,31)
InChIKeyFPZMARQZFBLGPM-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.72
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate (PubChem CID 169470459) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
PubChem CID169470459
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
SMILESNc1ccc(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1OC(F)(F)F
InChIInChI=1S/C25H21F3N2O3/c26-25(27,28)33-23-14-16(11-12-22(23)29)6-5-13-30-24(31)32-15-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-12,14,21H,13,15,29H2,(H,30,31)
InChIKeyFPZMARQZFBLGPM-UHFFFAOYSA-N
XLogP5.72
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169470410
9H-fluoren-9-ylmethyl N-[3-[3-methoxy-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169470404
9H-fluoren-9-ylmethyl N-[3-(3-amino-4-methylphenyl)prop-2-enyl]carbamate
CID 169469269
9H-fluoren-9-ylmethyl N-[3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169470525
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169469128
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 169470470
9H-fluoren-9-ylmethyl N-[3-(4-amino-3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169469613
9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate
CID 169469379
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-hydrazinylphenyl)prop-2-enyl]carbamate
CID 169469493
9H-fluoren-9-ylmethyl N-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enyl]carbamate
CID 169470124
9H-fluoren-9-ylmethyl N-[3-(4-cyano-3-fluorophenyl)prop-2-enyl]carbamate
CID 169469560
9H-fluoren-9-ylmethyl N-[3-(6-hydroxynaphthalen-2-yl)prop-2-enyl]carbamate
CID 169470273

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate (CID 169470459) is 9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate is Nc1ccc(C=CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1OC(F)(F)F.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate?
The InChIKey is FPZMARQZFBLGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c26-25(27,28)33-23-14-16(11-12-22(23)29)6-5-13-30-24(31)32-15-21-19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-12,14,21H,13,15,29H2,(H,30,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate has a molecular weight of 454.45 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169470459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).