(4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate

C16H19F6NO2 — CID 30448746

IUPAC(4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
SMILESCCC(NC(=O)Oc1ccc(C(C)(C)C)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F6NO2/c1-5-14(15(17,18)19,16(20,21)22)23-12(24)25-11-8-6-10(7-9-11)13(2,3)4/h6-9H,5H2,1-4H3,(H,23,24)
InChIKeyVTVHQCNHPDUHHX-UHFFFAOYSA-N
MW371.32 g/mol
LogP5.35
Rot. Bonds3

About (4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate

(4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate (PubChem CID 30448746) has the molecular formula C16H19F6NO2 and a molecular weight of 371.32 g/mol. Its IUPAC name is (4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate.

Molecular Properties

Compound Name(4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
PubChem CID30448746
Molecular FormulaC16H19F6NO2
Molecular Weight371.32 g/mol
Exact Mass371.13
IUPAC Name(4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
SMILESCCC(NC(=O)Oc1ccc(C(C)(C)C)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H19F6NO2/c1-5-14(15(17,18)19,16(20,21)22)23-12(24)25-11-8-6-10(7-9-11)13(2,3)4/h6-9H,5H2,1-4H3,(H,23,24)
InChIKeyVTVHQCNHPDUHHX-UHFFFAOYSA-N
XLogP5.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.32
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The IUPAC name of (4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate (CID 30448746) is (4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate.
What is the SMILES notation for (4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The canonical SMILES for (4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate is CCC(NC(=O)Oc1ccc(C(C)(C)C)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The InChIKey is VTVHQCNHPDUHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F6NO2/c1-5-14(15(17,18)19,16(20,21)22)23-12(24)25-11-8-6-10(7-9-11)13(2,3)4/h6-9H,5H2,1-4H3,(H,23,24).
What are the key properties of (4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
(4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate has a molecular weight of 371.32 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate is sourced from PubChem (CID 30448746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).