tert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate

C15H18ClF2NO2 — CID 66982956

IUPACtert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H18ClF2NO2/c1-15(2,3)21-14(20)19-9-11(8-17)6-10-4-5-13(18)12(16)7-10/h4-5,7-8H,6,9H2,1-3H3,(H,19,20)/b11-8-
InChIKeyMBHQFPIBDRMPSU-FLIBITNWSA-N
MW317.76 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 66982956) has the molecular formula C15H18ClF2NO2 and a molecular weight of 317.76 g/mol. Its IUPAC name is tert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID66982956
Molecular FormulaC15H18ClF2NO2
Molecular Weight317.76 g/mol
Exact Mass317.10
IUPAC Nametert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C(=C\F)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H18ClF2NO2/c1-15(2,3)21-14(20)19-9-11(8-17)6-10-4-5-13(18)12(16)7-10/h4-5,7-8H,6,9H2,1-3H3,(H,19,20)/b11-8-
InChIKeyMBHQFPIBDRMPSU-FLIBITNWSA-N
XLogP4.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.76
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate (CID 66982956) is tert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C\F)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is MBHQFPIBDRMPSU-FLIBITNWSA-N. The full InChI is InChI=1S/C15H18ClF2NO2/c1-15(2,3)21-14(20)19-9-11(8-17)6-10-4-5-13(18)12(16)7-10/h4-5,7-8H,6,9H2,1-3H3,(H,19,20)/b11-8-.
What are the key properties of tert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 317.76 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-2-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 66982956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).