[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate

C21H22F3NO2 — CID 121272858

IUPAC[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C21H22F3NO2/c1-19(2,3)25-18(26)27-20(12-13-20)16-8-4-14(5-9-16)15-6-10-17(11-7-15)21(22,23)24/h4-11H,12-13H2,1-3H3,(H,25,26)
InChIKeyIPGNCSYBGWGTQR-UHFFFAOYSA-N
MW377.41 g/mol
LogP5.89
Rot. Bonds3

About [1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate

[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate (PubChem CID 121272858) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is [1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate
PubChem CID121272858
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C21H22F3NO2/c1-19(2,3)25-18(26)27-20(12-13-20)16-8-4-14(5-9-16)15-6-10-17(11-7-15)21(22,23)24/h4-11H,12-13H2,1-3H3,(H,25,26)
InChIKeyIPGNCSYBGWGTQR-UHFFFAOYSA-N
XLogP5.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate?
The IUPAC name of [1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate (CID 121272858) is [1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate?
The canonical SMILES for [1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1(c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of [1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate?
The InChIKey is IPGNCSYBGWGTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-19(2,3)25-18(26)27-20(12-13-20)16-8-4-14(5-9-16)15-6-10-17(11-7-15)21(22,23)24/h4-11H,12-13H2,1-3H3,(H,25,26).
What are the key properties of [1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate?
[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate has a molecular weight of 377.41 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclopropyl] N-tert-butylcarbamate is sourced from PubChem (CID 121272858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).