cyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid

C16H19F3N2O4 — CID 67409960

IUPACcyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid
SMILESC1CCCCC1.O=C(O)Nc1noc2cccc(OCC(F)(F)F)c12
InChIInChI=1S/C10H7F3N2O4.C6H12/c11-10(12,13)4-18-5-2-1-3-6-7(5)8(15-19-6)14-9(16)17;1-2-4-6-5-3-1/h1-3H,4H2,(H,14,15)(H,16,17);1-6H2
InChIKeyPXEQAASETOIXQN-UHFFFAOYSA-N
MW360.33 g/mol
LogP5.20
Rot. Bonds3

About cyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid

cyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid (PubChem CID 67409960) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is cyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid.

Molecular Properties

Compound Namecyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid
PubChem CID67409960
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Namecyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid
SMILESC1CCCCC1.O=C(O)Nc1noc2cccc(OCC(F)(F)F)c12
InChIInChI=1S/C10H7F3N2O4.C6H12/c11-10(12,13)4-18-5-2-1-3-6-7(5)8(15-19-6)14-9(16)17;1-2-4-6-5-3-1/h1-3H,4H2,(H,14,15)(H,16,17);1-6H2
InChIKeyPXEQAASETOIXQN-UHFFFAOYSA-N
XLogP5.20
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.33
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]benzamide
CID 11988401
methyl 2-[sulfanyl-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamoyl]amino]propanoate
CID 87432512
1-(4-methoxy-1,2-benzoxazol-3-yl)-3-(2-morpholin-4-ylethyl)thiourea;methyl 2-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamothioylamino]propanoate
CID 159689890
N-[4-[(2-chloro-5-fluorophenyl)methoxy]-1,2-benzoxazol-3-yl]-2-piperidin-1-ylacetamide
CID 139409558
2-(1,2-benzoxazol-3-yl)-N-[2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 26157703
2,6-bis(2,2,2-trifluoroethoxy)benzoic acid
CID 21493157
3-[[4-[[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxane-3-carboxylic acid
CID 175044260
N-(4-methoxy-1,2-benzoxazol-3-yl)oxane-4-carboxamide
CID 42545362
2-methyl-6-(2,2,2-trifluoroethoxy)benzoic acid
CID 154815056
1-[4-(diethylamino)phenyl]-3-(4-methoxy-1,2-benzoxazol-3-yl)-1-sulfanylurea
CID 87432888
2-(2,2,2-trifluoroethoxy)benzoic acid
CID 11528644
2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid
CID 87541794

Frequently Asked Questions

What is the IUPAC name of cyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid?
The IUPAC name of cyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid (CID 67409960) is cyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid.
What is the SMILES notation for cyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid?
The canonical SMILES for cyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid is C1CCCCC1.O=C(O)Nc1noc2cccc(OCC(F)(F)F)c12.
What is the InChIKey of cyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid?
The InChIKey is PXEQAASETOIXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O4.C6H12/c11-10(12,13)4-18-5-2-1-3-6-7(5)8(15-19-6)14-9(16)17;1-2-4-6-5-3-1/h1-3H,4H2,(H,14,15)(H,16,17);1-6H2.
What are the key properties of cyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid?
cyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid has a molecular weight of 360.33 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;[4-(2,2,2-trifluoroethoxy)-1,2-benzoxazol-3-yl]carbamic acid is sourced from PubChem (CID 67409960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).