[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid

C11H9F6NO3 — CID 170166266

IUPAC[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C11H9F6NO3/c12-10(13,14)9(21,11(15,16)17)7-3-1-6(2-4-7)5-18-8(19)20/h1-4,18,21H,5H2,(H,19,20)
InChIKeyWURQPDAQKXHBNV-UHFFFAOYSA-N
MW317.19 g/mol
LogP2.77
Rot. Bonds3

About [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid

[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid (PubChem CID 170166266) has the molecular formula C11H9F6NO3 and a molecular weight of 317.19 g/mol. Its IUPAC name is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
PubChem CID170166266
Molecular FormulaC11H9F6NO3
Molecular Weight317.19 g/mol
Exact Mass317.05
IUPAC Name[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C11H9F6NO3/c12-10(13,14)9(21,11(15,16)17)7-3-1-6(2-4-7)5-18-8(19)20/h1-4,18,21H,5H2,(H,19,20)
InChIKeyWURQPDAQKXHBNV-UHFFFAOYSA-N
XLogP2.77
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
CID 170166362
[4-(1,1-difluoro-2-oxopropyl)phenyl]methylcarbamic acid
CID 134309125
1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 631065
2-[4-(aminomethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118395946
[4-(hydroxycarbamoyl)phenyl]methylcarbamic acid
CID 87544855
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
(4-carbamoylphenyl)methylcarbamic acid
CID 91190690
1-(2-hydroxyethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 110894292
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
N-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide
CID 90068404
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 82821771

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid?
The IUPAC name of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid (CID 170166266) is [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid.
What is the SMILES notation for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid?
The canonical SMILES for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid is O=C(O)NCc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid?
The InChIKey is WURQPDAQKXHBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NO3/c12-10(13,14)9(21,11(15,16)17)7-3-1-6(2-4-7)5-18-8(19)20/h1-4,18,21H,5H2,(H,19,20).
What are the key properties of [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid?
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid has a molecular weight of 317.19 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid is sourced from PubChem (CID 170166266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).