benzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid)

C19H20F6N2O4 — CID 160764621

IUPACbenzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid)
SMILESO=C(O)NCC(F)(F)F.O=C(O)NCC(F)(F)F.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.2C3H4F3NO2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*4-3(5,6)1-7-2(8)9/h1-10H,11H2;2*7H,1H2,(H,8,9)
InChIKeyRYNCURLYGMKSNB-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.91
Rot. Bonds4

About benzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid)

benzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid) (PubChem CID 160764621) has the molecular formula C19H20F6N2O4 and a molecular weight of 454.37 g/mol. Its IUPAC name is benzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid).

Molecular Properties

Compound Namebenzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid)
PubChem CID160764621
Molecular FormulaC19H20F6N2O4
Molecular Weight454.37 g/mol
Exact Mass454.13
IUPAC Namebenzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid)
SMILESO=C(O)NCC(F)(F)F.O=C(O)NCC(F)(F)F.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.2C3H4F3NO2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*4-3(5,6)1-7-2(8)9/h1-10H,11H2;2*7H,1H2,(H,8,9)
InChIKeyRYNCURLYGMKSNB-UHFFFAOYSA-N
XLogP4.91
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid)?
The IUPAC name of benzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid) (CID 160764621) is benzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid).
What is the SMILES notation for benzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid)?
The canonical SMILES for benzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid) is O=C(O)NCC(F)(F)F.O=C(O)NCC(F)(F)F.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid)?
The InChIKey is RYNCURLYGMKSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.2C3H4F3NO2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*4-3(5,6)1-7-2(8)9/h1-10H,11H2;2*7H,1H2,(H,8,9).
What are the key properties of benzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid)?
benzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid) has a molecular weight of 454.37 g/mol, XLogP of 4.91, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;bis(2,2,2-trifluoroethylcarbamic acid) is sourced from PubChem (CID 160764621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).