(E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine

C12H20BrFN2 — CID 118018670

IUPAC(E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine
SMILESCNC(C1=CC[C@H](F)CC1)C(Br)/C=C(\C)N
InChIInChI=1S/C12H20BrFN2/c1-8(15)7-11(13)12(16-2)9-3-5-10(14)6-4-9/h3,7,10-12,16H,4-6,15H2,1-2H3/b8-7+/t10-,11?,12?/m0/s1
InChIKeyIIPYUTWCCYARQQ-RDJWQNRESA-N
MW291.21 g/mol
LogP2.65
Rot. Bonds4

About (E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine

(E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine (PubChem CID 118018670) has the molecular formula C12H20BrFN2 and a molecular weight of 291.21 g/mol. Its IUPAC name is (E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine
PubChem CID118018670
Molecular FormulaC12H20BrFN2
Molecular Weight291.21 g/mol
Exact Mass290.08
IUPAC Name(E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine
SMILESCNC(C1=CC[C@H](F)CC1)C(Br)/C=C(\C)N
InChIInChI=1S/C12H20BrFN2/c1-8(15)7-11(13)12(16-2)9-3-5-10(14)6-4-9/h3,7,10-12,16H,4-6,15H2,1-2H3/b8-7+/t10-,11?,12?/m0/s1
InChIKeyIIPYUTWCCYARQQ-RDJWQNRESA-N
XLogP2.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6R)-3-bromo-2-[(4R)-4-fluorocyclohexen-1-yl]-5-iodo-6-methyl-1,2,3,6-tetrahydropyridine
CID 118018275
(Z)-2-N-[(1R)-4-ethylcyclohex-3-en-1-yl]-5,5,5-trifluoropent-2-ene-2,4-diamine
CID 118984030
12-bromo-2-N,6-N,10-N-trimethyldodec-10-ene-2,6,10-triamine
CID 174311921

Frequently Asked Questions

What is the IUPAC name of (E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine?
The IUPAC name of (E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine (CID 118018670) is (E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine.
What is the SMILES notation for (E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine?
The canonical SMILES for (E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine is CNC(C1=CC[C@H](F)CC1)C(Br)/C=C(\C)N.
What is the InChIKey of (E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine?
The InChIKey is IIPYUTWCCYARQQ-RDJWQNRESA-N. The full InChI is InChI=1S/C12H20BrFN2/c1-8(15)7-11(13)12(16-2)9-3-5-10(14)6-4-9/h3,7,10-12,16H,4-6,15H2,1-2H3/b8-7+/t10-,11?,12?/m0/s1.
What are the key properties of (E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine?
(E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine has a molecular weight of 291.21 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-bromo-1-[(4R)-4-fluorocyclohexen-1-yl]-1-N-methylpent-3-ene-1,4-diamine is sourced from PubChem (CID 118018670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).