(5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid

C7H8F3NO3 — CID 151886577

IUPAC(5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid
SMILESCC(O)(C#CCNC(=O)O)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-6(14,7(8,9)10)3-2-4-11-5(12)13/h11,14H,4H2,1H3,(H,12,13)
InChIKeySPVJTPRVVQZNMQ-UHFFFAOYSA-N
MW211.14 g/mol
LogP0.57
Rot. Bonds1

About (5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid

(5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid (PubChem CID 151886577) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is (5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid.

Molecular Properties

Compound Name(5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid
PubChem CID151886577
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name(5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid
SMILESCC(O)(C#CCNC(=O)O)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c1-6(14,7(8,9)10)3-2-4-11-5(12)13/h11,14H,4H2,1H3,(H,12,13)
InChIKeySPVJTPRVVQZNMQ-UHFFFAOYSA-N
XLogP0.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2-fluoro-3-hydroxy-2-methylpropyl)carbamic acid
CID 126688385
(2R)-1,1,1-trifluoro-2-methyl-4-trimethylsilylbut-3-yn-2-ol
CID 124635877
[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]methylcarbamic acid
CID 170166362
1-(4,4-dimethylpent-2-ynyl)-3-phenylurea
CID 58790058
7-acetamido-2-amino-2-methylhept-5-ynoic acid
CID 72620891
1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea
CID 58790343
phenyl-[4-(4,4,4-trifluoro-3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 19939307
N-but-2-ynyl-2,2,2-trifluoroacetamide
CID 115867465
(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanenitrile
CID 10285802
butylcarbamic acid;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-icosafluoroundecan-1-ol
CID 157421110
[2-[(carboxyamino)methyl]-3,3-dimethylbutyl]carbamic acid
CID 90470587
5,5,5-trifluoro-4,4-dimethylpentanoic acid
CID 129074963

Frequently Asked Questions

What is the IUPAC name of (5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid?
The IUPAC name of (5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid (CID 151886577) is (5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid.
What is the SMILES notation for (5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid?
The canonical SMILES for (5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid is CC(O)(C#CCNC(=O)O)C(F)(F)F.
What is the InChIKey of (5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid?
The InChIKey is SPVJTPRVVQZNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO3/c1-6(14,7(8,9)10)3-2-4-11-5(12)13/h11,14H,4H2,1H3,(H,12,13).
What are the key properties of (5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid?
(5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid has a molecular weight of 211.14 g/mol, XLogP of 0.57, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,5-trifluoro-4-hydroxy-4-methylpent-2-ynyl)carbamic acid is sourced from PubChem (CID 151886577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).