N-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine

C12H17F2N — CID 145011942

IUPACN-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine
SMILESCC(F)(F)C1=CCC(CNC2CC2)C=C1
InChIInChI=1S/C12H17F2N/c1-12(13,14)10-4-2-9(3-5-10)8-15-11-6-7-11/h2,4-5,9,11,15H,3,6-8H2,1H3
InChIKeyAINJKXQICCGXBX-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.90
Rot. Bonds4

About N-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine

N-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine (PubChem CID 145011942) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is N-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine
PubChem CID145011942
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC NameN-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine
SMILESCC(F)(F)C1=CCC(CNC2CC2)C=C1
InChIInChI=1S/C12H17F2N/c1-12(13,14)10-4-2-9(3-5-10)8-15-11-6-7-11/h2,4-5,9,11,15H,3,6-8H2,1H3
InChIKeyAINJKXQICCGXBX-UHFFFAOYSA-N
XLogP2.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine (CID 145011942) is N-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine is CC(F)(F)C1=CCC(CNC2CC2)C=C1.
What is the InChIKey of N-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine?
The InChIKey is AINJKXQICCGXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-12(13,14)10-4-2-9(3-5-10)8-15-11-6-7-11/h2,4-5,9,11,15H,3,6-8H2,1H3.
What are the key properties of N-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine?
N-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine has a molecular weight of 213.27 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]methyl]cyclopropanamine is sourced from PubChem (CID 145011942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).