2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine

C12H17F2N3 — CID 163509394

IUPAC2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C(=CN)C1=CC(F)=C([C@H](C)N)CC1F
InChIInChI=1S/C12H17F2N3/c1-7(16)9-3-12(14)10(4-11(9)13)8(5-15)6-17-2/h4-7,12H,3,15-16H2,1-2H3/b8-5?,17-6+/t7-,12?/m0/s1
InChIKeyQINRNMQPRONWOE-GKAHUOGSSA-N
MW241.28 g/mol
LogP1.77
Rot. Bonds3

About 2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine

2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine (PubChem CID 163509394) has the molecular formula C12H17F2N3 and a molecular weight of 241.28 g/mol. Its IUPAC name is 2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine.

Molecular Properties

Compound Name2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine
PubChem CID163509394
Molecular FormulaC12H17F2N3
Molecular Weight241.28 g/mol
Exact Mass241.14
IUPAC Name2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C(=CN)C1=CC(F)=C([C@H](C)N)CC1F
InChIInChI=1S/C12H17F2N3/c1-7(16)9-3-12(14)10(4-11(9)13)8(5-15)6-17-2/h4-7,12H,3,15-16H2,1-2H3/b8-5?,17-6+/t7-,12?/m0/s1
InChIKeyQINRNMQPRONWOE-GKAHUOGSSA-N
XLogP1.77
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(cyclohexyliminomethyl)-3-[[(2Z,4E)-3-ethyl-4-fluorohexa-2,4-dien-2-yl]iminomethyl]penta-1,3,4-trien-1-amine
CID 176517365
[2-(3,3-Difluorobutyl)-2,3-dihydropyridin-5-yl]methanamine
CID 162566234
2-[[(2E,4E,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine
CID 178040556
5-(3-aminocyclohexen-1-yl)-N-methyl-3,4-dihydro-2H-azepin-6-amine
CID 143951585

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine?
The IUPAC name of 2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine (CID 163509394) is 2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine.
What is the SMILES notation for 2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine?
The canonical SMILES for 2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine is C/N=C/C(=CN)C1=CC(F)=C([C@H](C)N)CC1F.
What is the InChIKey of 2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine?
The InChIKey is QINRNMQPRONWOE-GKAHUOGSSA-N. The full InChI is InChI=1S/C12H17F2N3/c1-7(16)9-3-12(14)10(4-11(9)13)8(5-15)6-17-2/h4-7,12H,3,15-16H2,1-2H3/b8-5?,17-6+/t7-,12?/m0/s1.
What are the key properties of 2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine?
2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine has a molecular weight of 241.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-aminoethyl]-3,6-difluorocyclohexa-1,3-dien-1-yl]-3-methyliminoprop-1-en-1-amine is sourced from PubChem (CID 163509394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).