tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid

C14H15F3N2O3 — CID 118006695

IUPACtert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(C#N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O3/c1-13(2,3)19(12(20)21)11(8-18)9-4-6-10(7-5-9)22-14(15,16)17/h4-7,11H,1-3H3,(H,20,21)
InChIKeyMPFALEYOOWPYHL-UHFFFAOYSA-N
MW316.28 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid

tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid (PubChem CID 118006695) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid
PubChem CID118006695
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Nametert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C(C#N)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O3/c1-13(2,3)19(12(20)21)11(8-18)9-4-6-10(7-5-9)22-14(15,16)17/h4-7,11H,1-3H3,(H,20,21)
InChIKeyMPFALEYOOWPYHL-UHFFFAOYSA-N
XLogP3.93
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl-[2-hydroxy-1-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid
CID 118007201
2-(dimethylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 43802575
2-[acetyl(methyl)amino]-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 63701677
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
tert-butyl-[2-[(5-cyanopyrimidin-2-yl)amino]-2-[4-(trifluoromethoxy)phenyl]ethyl]carbamic acid
CID 135321132
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 66912789
2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile
CID 79136280
2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol
CID 111435438
2-methyl-4-[4-(trifluoromethoxy)phenyl]pentan-3-one
CID 79298920
N,N-ditert-butyl-4-(trifluoromethoxy)benzamide
CID 59614232
N,2-dimethyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]propan-2-amine
CID 59146343
(2R)-2-ethoxy-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 97052403

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid (CID 118006695) is tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid is CC(C)(C)N(C(=O)O)C(C#N)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid?
The InChIKey is MPFALEYOOWPYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-13(2,3)19(12(20)21)11(8-18)9-4-6-10(7-5-9)22-14(15,16)17/h4-7,11H,1-3H3,(H,20,21).
What are the key properties of tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid?
tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid has a molecular weight of 316.28 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[cyano-[4-(trifluoromethoxy)phenyl]methyl]carbamic acid is sourced from PubChem (CID 118006695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).