[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid

C11H12F3NO3 — CID 170166362

IUPAC[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
SMILESCC(O)(c1ccc(CNC(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-10(18,11(12,13)14)8-4-2-7(3-5-8)6-15-9(16)17/h2-5,15,18H,6H2,1H3,(H,16,17)
InChIKeyGMLZPEKWCHMJOG-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.22
Rot. Bonds3

About [4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid

[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid (PubChem CID 170166362) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is [4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
PubChem CID170166362
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
SMILESCC(O)(c1ccc(CNC(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c1-10(18,11(12,13)14)8-4-2-7(3-5-8)6-15-9(16)17/h2-5,15,18H,6H2,1H3,(H,16,17)
InChIKeyGMLZPEKWCHMJOG-UHFFFAOYSA-N
XLogP2.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
CID 170166266
[4-(1,1-difluoro-2-oxopropyl)phenyl]methylcarbamic acid
CID 134309125
2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]acetic acid
CID 115046288
1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 23528246
1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 130274641
2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 82821771
N-(3-phenylpropyl)-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
CID 91126455
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
3-[(4-tert-butylphenyl)methylamino]-3-oxopropanoic acid
CID 115163373
2-amino-3,3,3-trifluoro-2-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 79796775
[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamic acid
CID 66789606
[4-(hydroxycarbamoyl)phenyl]methylcarbamic acid
CID 87544855

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid?
The IUPAC name of [4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid (CID 170166362) is [4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid.
What is the SMILES notation for [4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid?
The canonical SMILES for [4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid is CC(O)(c1ccc(CNC(=O)O)cc1)C(F)(F)F.
What is the InChIKey of [4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid?
The InChIKey is GMLZPEKWCHMJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-10(18,11(12,13)14)8-4-2-7(3-5-8)6-15-9(16)17/h2-5,15,18H,6H2,1H3,(H,16,17).
What are the key properties of [4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid?
[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid has a molecular weight of 263.21 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid is sourced from PubChem (CID 170166362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).