[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid

C9H14F3NO3 — CID 129247542

IUPAC[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO3/c10-9(11,12)7(14)5-1-3-6(4-2-5)13-8(15)16/h5-7,13-14H,1-4H2,(H,15,16)
InChIKeyYGYQBSIZUQBUEV-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.74
Rot. Bonds2

About [4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid

[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid (PubChem CID 129247542) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is [4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid
PubChem CID129247542
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO3/c10-9(11,12)7(14)5-1-3-6(4-2-5)13-8(15)16/h5-7,13-14H,1-4H2,(H,15,16)
InChIKeyYGYQBSIZUQBUEV-UHFFFAOYSA-N
XLogP1.74
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-aminocyclohexyl)-2,2,2-trifluoroethanol
CID 21252675
2,2,2-trifluoro-1-(4-methylcyclohexyl)ethanol
CID 64773776
[4-(1,2-diaminoethyl)cyclohexyl]carbamic acid
CID 91112356
[4-(2,2-difluoropropylamino)cyclohexyl]carbamic acid
CID 175970805
(4-iodocyclohexyl)carbamic acid
CID 68625935
3-cyclopentyl-2,2-difluoro-3-hydroxypropanoic acid
CID 62397462
N-[(1S,3R)-3-methylsulfanylcyclopentyl]-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxamide
CID 99849119
(2S,3S)-N,N'-dicyclopropyl-2,3-dihydroxybutanediamide
CID 124582779
cyclohexylcarbamic acid;hydrate
CID 172719994
[4-[(2-hydroxyacetyl)amino]cyclohexyl]carbamic acid
CID 156534377
2,2,2-trifluoro-1-piperidin-4-ylethanol;hydrochloride
CID 66728457
(1S)-2,2,2-trifluoro-1-piperidin-4-ylethanol;hydrochloride
CID 70086662

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid?
The IUPAC name of [4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid (CID 129247542) is [4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid.
What is the SMILES notation for [4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid?
The canonical SMILES for [4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid is O=C(O)NC1CCC(C(O)C(F)(F)F)CC1.
What is the InChIKey of [4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid?
The InChIKey is YGYQBSIZUQBUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c10-9(11,12)7(14)5-1-3-6(4-2-5)13-8(15)16/h5-7,13-14H,1-4H2,(H,15,16).
What are the key properties of [4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid?
[4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid has a molecular weight of 241.21 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoro-1-hydroxyethyl)cyclohexyl]carbamic acid is sourced from PubChem (CID 129247542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).