N-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine

C12H16F2N2 — CID 163895124

IUPACN-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine
SMILESCC(F)(F)C1=CCC=C(CNC2CC2)C=N1
InChIInChI=1S/C12H16F2N2/c1-12(13,14)11-4-2-3-9(8-16-11)7-15-10-5-6-10/h3-4,8,10,15H,2,5-7H2,1H3
InChIKeyQEYJTTIEZDAQGO-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.68
Rot. Bonds4

About N-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine

N-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine (PubChem CID 163895124) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is N-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine
PubChem CID163895124
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC NameN-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine
SMILESCC(F)(F)C1=CCC=C(CNC2CC2)C=N1
InChIInChI=1S/C12H16F2N2/c1-12(13,14)11-4-2-3-9(8-16-11)7-15-10-5-6-10/h3-4,8,10,15H,2,5-7H2,1H3
InChIKeyQEYJTTIEZDAQGO-UHFFFAOYSA-N
XLogP2.68
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-(1,1-difluoroethyl)-3,3-dimethyl-4-methylidene-2,9-dihydro-1H-1,5-diazonine
CID 123285047
(3E)-N-ethyl-5,5-difluoro-3-methanimidoyl-4-methylhexa-1,3-dien-2-amine
CID 134466394
(Z,2R)-3-[[(E)-1,1,1-trifluorohex-2-en-2-yl]iminomethyl]pent-3-en-2-amine
CID 155354012
N-ethyl-N'-[(2-methyl-4H-azepin-6-yl)methyl]ethane-1,2-diamine
CID 134406309
(4Z)-2,5,8-trimethyl-1,2,3,10-tetrahydro-1,6-diazecine
CID 174007836

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine (CID 163895124) is N-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine is CC(F)(F)C1=CCC=C(CNC2CC2)C=N1.
What is the InChIKey of N-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine?
The InChIKey is QEYJTTIEZDAQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2/c1-12(13,14)11-4-2-3-9(8-16-11)7-15-10-5-6-10/h3-4,8,10,15H,2,5-7H2,1H3.
What are the key properties of N-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine?
N-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine has a molecular weight of 226.27 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,1-difluoroethyl)-4H-azepin-6-yl]methyl]cyclopropanamine is sourced from PubChem (CID 163895124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).