[6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid

C12H19F3N2O2 — CID 146472074

IUPAC[6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CC=C(C(F)(F)F)CC1N
InChIInChI=1S/C12H19F3N2O2/c1-11(2,3)17(10(18)19)9-5-4-7(6-8(9)16)12(13,14)15/h4,8-9H,5-6,16H2,1-3H3,(H,18,19)
InChIKeyMNEQMAKBFLTVJD-UHFFFAOYSA-N
MW280.29 g/mol
LogP2.74
Rot. Bonds1

About [6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid

[6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid (PubChem CID 146472074) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is [6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid
PubChem CID146472074
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name[6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CC=C(C(F)(F)F)CC1N
InChIInChI=1S/C12H19F3N2O2/c1-11(2,3)17(10(18)19)9-5-4-7(6-8(9)16)12(13,14)15/h4,8-9H,5-6,16H2,1-3H3,(H,18,19)
InChIKeyMNEQMAKBFLTVJD-UHFFFAOYSA-N
XLogP2.74
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid?
The IUPAC name of [6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid (CID 146472074) is [6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid?
The canonical SMILES for [6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1CC=C(C(F)(F)F)CC1N.
What is the InChIKey of [6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid?
The InChIKey is MNEQMAKBFLTVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-11(2,3)17(10(18)19)9-5-4-7(6-8(9)16)12(13,14)15/h4,8-9H,5-6,16H2,1-3H3,(H,18,19).
What are the key properties of [6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid?
[6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid has a molecular weight of 280.29 g/mol, XLogP of 2.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-4-(trifluoromethyl)cyclohex-3-en-1-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 146472074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).