acetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine

C12H22F3NO2 — CID 69393812

IUPACacetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine
SMILESCC(=O)O.CC(N)CC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H18F3N.C2H4O2/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13;1-2(3)4/h7-9H,2-6,14H2,1H3;1H3,(H,3,4)
InChIKeyKECMFPPSJNJEPX-UHFFFAOYSA-N
MW269.31 g/mol
LogP3.18
Rot. Bonds2

About acetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine

acetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine (PubChem CID 69393812) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is acetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine.

Molecular Properties

Compound Nameacetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine
PubChem CID69393812
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Nameacetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine
SMILESCC(=O)O.CC(N)CC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H18F3N.C2H4O2/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13;1-2(3)4/h7-9H,2-6,14H2,1H3;1H3,(H,3,4)
InChIKeyKECMFPPSJNJEPX-UHFFFAOYSA-N
XLogP3.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine?
The IUPAC name of acetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine (CID 69393812) is acetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine.
What is the SMILES notation for acetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine?
The canonical SMILES for acetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine is CC(=O)O.CC(N)CC1CCCC(C(F)(F)F)C1.
What is the InChIKey of acetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine?
The InChIKey is KECMFPPSJNJEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N.C2H4O2/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13;1-2(3)4/h7-9H,2-6,14H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine?
acetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine has a molecular weight of 269.31 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[3-(trifluoromethyl)cyclohexyl]propan-2-amine is sourced from PubChem (CID 69393812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).