9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate

C25H21ClFNO2 — CID 169469379

IUPAC9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc(CCl)c(F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21ClFNO2/c26-15-18-12-11-17(14-24(18)27)6-5-13-28-25(29)30-16-23-21-9-3-1-7-19(21)20-8-2-4-10-22(20)23/h1-12,14,23H,13,15-16H2,(H,28,29)
InChIKeyZXNZRYLNASZSJX-UHFFFAOYSA-N
MW421.90 g/mol
LogP6.12
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate (PubChem CID 169469379) has the molecular formula C25H21ClFNO2 and a molecular weight of 421.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate
PubChem CID169469379
Molecular FormulaC25H21ClFNO2
Molecular Weight421.90 g/mol
Exact Mass421.12
IUPAC Name9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc(CCl)c(F)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21ClFNO2/c26-15-18-12-11-17(14-24(18)27)6-5-13-28-25(29)30-16-23-21-9-3-1-7-19(21)20-8-2-4-10-22(20)23/h1-12,14,23H,13,15-16H2,(H,28,29)
InChIKeyZXNZRYLNASZSJX-UHFFFAOYSA-N
XLogP6.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.90
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169469128
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9H-fluoren-9-ylmethyl N-[3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
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9H-fluoren-9-ylmethyl N-[3-(4-amino-3,5-difluorophenyl)prop-2-enyl]carbamate
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9H-fluoren-9-ylmethyl N-[3-(4-cyano-3-fluorophenyl)prop-2-enyl]carbamate
CID 169469560
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169469969
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-4-chlorophenyl)prop-2-enyl]carbamate
CID 169469851
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-fluorophenyl]acetic acid
CID 170492767
9H-fluoren-9-ylmethyl N-[3-(4-acetyl-3-chlorophenyl)prop-2-enyl]carbamate
CID 169469856
9H-fluoren-9-ylmethyl N-[3-(3-amino-4-methylphenyl)prop-2-enyl]carbamate
CID 169469269
9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-fluoro-4-methylphenyl)prop-2-enyl]carbamate
CID 169469374
9H-fluoren-9-ylmethyl N-[3-[4-amino-3-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169470459

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate (CID 169469379) is 9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate is O=C(NCC=Cc1ccc(CCl)c(F)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate?
The InChIKey is ZXNZRYLNASZSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO2/c26-15-18-12-11-17(14-24(18)27)6-5-13-28-25(29)30-16-23-21-9-3-1-7-19(21)20-8-2-4-10-22(20)23/h1-12,14,23H,13,15-16H2,(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate has a molecular weight of 421.90 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-[4-(chloromethyl)-3-fluorophenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169469379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).