butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate

C7H12F3NO3 — CID 163133686

IUPACbutyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
SMILESCCCCOC(=O)N[C@@H](O)C(F)(F)F
InChIInChI=1S/C7H12F3NO3/c1-2-3-4-14-6(13)11-5(12)7(8,9)10/h5,12H,2-4H2,1H3,(H,11,13)/t5-/m0/s1
InChIKeyHCHGGAZDPCONSJ-YFKPBYRVSA-N
MW215.17 g/mol
LogP1.39
Rot. Bonds4

About butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate

butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate (PubChem CID 163133686) has the molecular formula C7H12F3NO3 and a molecular weight of 215.17 g/mol. Its IUPAC name is butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
PubChem CID163133686
Molecular FormulaC7H12F3NO3
Molecular Weight215.17 g/mol
Exact Mass215.08
IUPAC Namebutyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
SMILESCCCCOC(=O)N[C@@H](O)C(F)(F)F
InChIInChI=1S/C7H12F3NO3/c1-2-3-4-14-6(13)11-5(12)7(8,9)10/h5,12H,2-4H2,1H3,(H,11,13)/t5-/m0/s1
InChIKeyHCHGGAZDPCONSJ-YFKPBYRVSA-N
XLogP1.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butyl N-(1-aminoethyl)carbamate
CID 87930052
methyl (2R)-2-(butoxycarbonylamino)butanoate
CID 137445344
butyl N-(1-iodopropan-2-yl)carbamate
CID 54517423
propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate
CID 87984973
4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324
butyl N-(1-amino-3-methylbutan-2-yl)carbamate
CID 151488236
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830
methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate
CID 87954026
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
acetyl fluoride;(2S)-2-(butoxycarbonylamino)butanedioic acid
CID 118383865

Frequently Asked Questions

What is the IUPAC name of butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate?
The IUPAC name of butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate (CID 163133686) is butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate.
What is the SMILES notation for butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate?
The canonical SMILES for butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate is CCCCOC(=O)N[C@@H](O)C(F)(F)F.
What is the InChIKey of butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate?
The InChIKey is HCHGGAZDPCONSJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12F3NO3/c1-2-3-4-14-6(13)11-5(12)7(8,9)10/h5,12H,2-4H2,1H3,(H,11,13)/t5-/m0/s1.
What are the key properties of butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate?
butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate has a molecular weight of 215.17 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate is sourced from PubChem (CID 163133686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).