3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine

C14H25FN2 — CID 172728621

IUPAC3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine
SMILESCC(C)CNC1(CC(C)C)C=CC(N)=CC1F
InChIInChI=1S/C14H25FN2/c1-10(2)8-14(17-9-11(3)4)6-5-12(16)7-13(14)15/h5-7,10-11,13,17H,8-9,16H2,1-4H3
InChIKeyHMIJATSYPGSCNB-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.77
Rot. Bonds5

About 3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine

3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine (PubChem CID 172728621) has the molecular formula C14H25FN2 and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine
PubChem CID172728621
Molecular FormulaC14H25FN2
Molecular Weight240.37 g/mol
Exact Mass240.20
IUPAC Name3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine
SMILESCC(C)CNC1(CC(C)C)C=CC(N)=CC1F
InChIInChI=1S/C14H25FN2/c1-10(2)8-14(17-9-11(3)4)6-5-12(16)7-13(14)15/h5-7,10-11,13,17H,8-9,16H2,1-4H3
InChIKeyHMIJATSYPGSCNB-UHFFFAOYSA-N
XLogP2.77
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-fluoro-2,6-dimethyl-2,3,5,7-tetrahydro-1H-quinoline
CID 54444424
3-[3-(Dimethylamino)propyl]-3-fluorocyclohexa-1,5-diene-1,4-diamine
CID 67104903
3-fluoro-4-[(2R)-pyrrolidin-2-yl]cyclohexa-1,5-dien-1-amine
CID 68024007
2-[2-(Fluoromethyl)piperidin-4-yl]-1,2-dihydropyridine
CID 69107961
(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
N-(2-ethylhexyl)-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 117695513
(4S)-4-fluoro-5-methyl-N-(2-methylcyclopenten-1-yl)cyclohex-2-en-1-amine
CID 118616262
9,9-Diethyl-4-fluoro-1,2,7,8-tetrahydroazonine
CID 123243497
(Z)-1-(4-aminocyclohexa-2,4-dien-1-yl)-5,5-difluoro-2-N-methylhex-2-ene-2,4-diamine
CID 130179797
3-N-[(3E,5E,6E)-5-[(Z)-but-2-enylidene]-10-fluoro-4,10-dimethylundeca-1,3,6-trien-2-yl]-1-N-ethenyl-2-ethylbut-3-ene-1,3-diamine
CID 130285114
(E)-N-ethenyl-2-ethyl-5-[3-(2-fluoroethyl)cyclohexa-2,4-dien-1-yl]-3-methylidenehept-4-en-1-amine
CID 130285492
(3E,5Z)-6-N-(1-cyclopropylpropyl)-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine
CID 134187781

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine (CID 172728621) is 3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine is CC(C)CNC1(CC(C)C)C=CC(N)=CC1F.
What is the InChIKey of 3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is HMIJATSYPGSCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25FN2/c1-10(2)8-14(17-9-11(3)4)6-5-12(16)7-13(14)15/h5-7,10-11,13,17H,8-9,16H2,1-4H3.
What are the key properties of 3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine?
3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 240.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-N,4-bis(2-methylpropyl)cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 172728621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).