[4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid

C12H14F3NO3 — CID 67523957

IUPAC[4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESCC(CC(O)c1ccc(C(F)(F)F)cc1)NC(=O)O
InChIInChI=1S/C12H14F3NO3/c1-7(16-11(18)19)6-10(17)8-2-4-9(5-3-8)12(13,14)15/h2-5,7,10,16-17H,6H2,1H3,(H,18,19)
InChIKeyWTBLLQVWXWAESG-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.79
Rot. Bonds4

About [4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid

[4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (PubChem CID 67523957) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is [4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
PubChem CID67523957
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name[4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid
SMILESCC(CC(O)c1ccc(C(F)(F)F)cc1)NC(=O)O
InChIInChI=1S/C12H14F3NO3/c1-7(16-11(18)19)6-10(17)8-2-4-9(5-3-8)12(13,14)15/h2-5,7,10,16-17H,6H2,1H3,(H,18,19)
InChIKeyWTBLLQVWXWAESG-UHFFFAOYSA-N
XLogP2.79
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butan-1-ol
CID 67342546
(1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol
CID 132560145
(4R)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 11593826
N'-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N-(2-methylpropyl)oxamide
CID 90534872
(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 10192650
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
3-[3-[4-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221603
ethyl 2-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoate
CID 61499161
2-(methylamino)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 60903965
1-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-4-hydroxybutan-2-yl]urea
CID 166237518
3-amino-4-methyl-6-[4-(trifluoromethyl)phenyl]heptanoic acid
CID 11174169
(3R)-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 101378731

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The IUPAC name of [4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid (CID 67523957) is [4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid.
What is the SMILES notation for [4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The canonical SMILES for [4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is CC(CC(O)c1ccc(C(F)(F)F)cc1)NC(=O)O.
What is the InChIKey of [4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
The InChIKey is WTBLLQVWXWAESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-7(16-11(18)19)6-10(17)8-2-4-9(5-3-8)12(13,14)15/h2-5,7,10,16-17H,6H2,1H3,(H,18,19).
What are the key properties of [4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid?
[4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid has a molecular weight of 277.24 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamic acid is sourced from PubChem (CID 67523957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).