[3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid

C14H15F6NO2 — CID 87318372

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(C(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H15F6NO2/c1-12(2,3)7-21(11(22)23)10-5-8(13(15,16)17)4-9(6-10)14(18,19)20/h4-6H,7H2,1-3H3,(H,22,23)
InChIKeyAXZFWTNFQVANAE-UHFFFAOYSA-N
MW343.27 g/mol
LogP5.25
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid

[3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid (PubChem CID 87318372) has the molecular formula C14H15F6NO2 and a molecular weight of 343.27 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid
PubChem CID87318372
Molecular FormulaC14H15F6NO2
Molecular Weight343.27 g/mol
Exact Mass343.10
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid
SMILESCC(C)(C)CN(C(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H15F6NO2/c1-12(2,3)7-21(11(22)23)10-5-8(13(15,16)17)4-9(6-10)14(18,19)20/h4-6H,7H2,1-3H3,(H,22,23)
InChIKeyAXZFWTNFQVANAE-UHFFFAOYSA-N
XLogP5.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.27
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid (CID 87318372) is [3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid is CC(C)(C)CN(C(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is AXZFWTNFQVANAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6NO2/c1-12(2,3)7-21(11(22)23)10-5-8(13(15,16)17)4-9(6-10)14(18,19)20/h4-6H,7H2,1-3H3,(H,22,23).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid?
[3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 343.27 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 87318372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).