6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine

C13H22F2N2 — CID 162383688

IUPAC6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine
SMILESCC(F)(F)CNCCCC1(C)C=CC=CC1N
InChIInChI=1S/C13H22F2N2/c1-12(7-4-3-6-11(12)16)8-5-9-17-10-13(2,14)15/h3-4,6-7,11,17H,5,8-10,16H2,1-2H3
InChIKeyJJIMTNHZOULNOM-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.47
Rot. Bonds6

About 6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine

6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine (PubChem CID 162383688) has the molecular formula C13H22F2N2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine
PubChem CID162383688
Molecular FormulaC13H22F2N2
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine
SMILESCC(F)(F)CNCCCC1(C)C=CC=CC1N
InChIInChI=1S/C13H22F2N2/c1-12(7-4-3-6-11(12)16)8-5-9-17-10-13(2,14)15/h3-4,6-7,11,17H,5,8-10,16H2,1-2H3
InChIKeyJJIMTNHZOULNOM-UHFFFAOYSA-N
XLogP2.47
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-4,4-dimethyl-2-[(1E,3E)-nona-1,3-dienyl]-6-(trifluoromethyl)piperidine
CID 134865894
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
1-N-(3,3-difluorobutan-2-yl)-1,2,8,8a-tetrahydronaphthalene-1,8-diamine
CID 89636877
3-(1-Methylpiperidin-4-yl)-3-(trifluoromethyl)cyclohexa-1,5-diene-1,4-diamine
CID 90133907
N-(2-ethylhexyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 117695513
5-tert-butyl-N-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-amine
CID 123386403
3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine
CID 123464797
(2R,4S)-2-[(1S)-2,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl]-4-fluoropyrrolidine
CID 126665135
(2R,4S)-2-(2,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine
CID 126666417
(2R)-2-(2,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4,4-difluoropyrrolidine
CID 126666433
(2R,4S)-2-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)-4-fluoropyrrolidine
CID 126666445
(2R,4S)-4-fluoro-2-(5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
CID 126666986

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine (CID 162383688) is 6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine is CC(F)(F)CNCCCC1(C)C=CC=CC1N.
What is the InChIKey of 6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine?
The InChIKey is JJIMTNHZOULNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2/c1-12(7-4-3-6-11(12)16)8-5-9-17-10-13(2,14)15/h3-4,6-7,11,17H,5,8-10,16H2,1-2H3.
What are the key properties of 6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine?
6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine has a molecular weight of 244.33 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,2-difluoropropylamino)propyl]-6-methylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 162383688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).