[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate

C9H13F3N2O3 — CID 175189061

IUPAC[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate
SMILESNC(=O)OC1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O3/c10-9(11,12)7(15)14-5-1-3-6(4-2-5)17-8(13)16/h5-6H,1-4H2,(H2,13,16)(H,14,15)
InChIKeyNCTLNEKPTAXWNY-UHFFFAOYSA-N
MW254.21 g/mol
LogP1.07
Rot. Bonds2

About [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate

[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate (PubChem CID 175189061) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate.

Molecular Properties

Compound Name[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate
PubChem CID175189061
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate
SMILESNC(=O)OC1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F3N2O3/c10-9(11,12)7(15)14-5-1-3-6(4-2-5)17-8(13)16/h5-6H,1-4H2,(H2,13,16)(H,14,15)
InChIKeyNCTLNEKPTAXWNY-UHFFFAOYSA-N
XLogP1.07
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl N-(4-hydroxycyclohexyl)carbamate
CID 45792173
trans-4-(2,2,3,3,4,4,4-Heptafluorobutanamido)cyclohexyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91697600
trans-4-(2,2,3,3,3-Pentafluoropropanamido)cyclohexyl 2,2,3,3,3-pentafluoropropanoate
CID 91697604
trans-4-(2,2,2-Trifluoroacetamido)cyclohexyl 2,2,2-trifluoroacetate
CID 91697605
[4-(2,2,2-Trifluoroethoxy)cyclohexyl]carbamic acid
CID 71238192
[4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate
CID 88963329
N-[4-(trifluoromethoxy)cyclohexyl]acetamide
CID 126663694
tert-butyl N-[4-(2,2-difluoroethoxy)cyclohexyl]carbamate
CID 134588505
[4-(2,2-Difluoroethoxy)cyclohexyl]carbamic acid
CID 134588523
[4-[2,2-Dimethylpropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate
CID 140107893
tert-butyl N-[4-(difluoromethoxy)cyclohexyl]carbamate
CID 140252336
[4-[methyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl] N-tert-butylcarbamate
CID 140503622

Frequently Asked Questions

What is the IUPAC name of [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate?
The IUPAC name of [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate (CID 175189061) is [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate.
What is the SMILES notation for [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate?
The canonical SMILES for [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate is NC(=O)OC1CCC(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate?
The InChIKey is NCTLNEKPTAXWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c10-9(11,12)7(15)14-5-1-3-6(4-2-5)17-8(13)16/h5-6H,1-4H2,(H2,13,16)(H,14,15).
What are the key properties of [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate?
[4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate has a molecular weight of 254.21 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] carbamate is sourced from PubChem (CID 175189061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).