(4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine

C7H7BrF3N — CID 155442179

IUPAC(4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILESNC1=CC[C@@H](C(F)(F)F)C=C1Br
InChIInChI=1S/C7H7BrF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h2-4H,1,12H2/t4-/m1/s1
InChIKeyDTKHVSGOBKSEFC-SCSAIBSYSA-N
MW242.04 g/mol
LogP2.69
Rot. Bonds

About (4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine

(4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine (PubChem CID 155442179) has the molecular formula C7H7BrF3N and a molecular weight of 242.04 g/mol. Its IUPAC name is (4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
PubChem CID155442179
Molecular FormulaC7H7BrF3N
Molecular Weight242.04 g/mol
Exact Mass240.97
IUPAC Name(4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
SMILESNC1=CC[C@@H](C(F)(F)F)C=C1Br
InChIInChI=1S/C7H7BrF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h2-4H,1,12H2/t4-/m1/s1
InChIKeyDTKHVSGOBKSEFC-SCSAIBSYSA-N
XLogP2.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.04
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of (4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine (CID 155442179) is (4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for (4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for (4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine is NC1=CC[C@@H](C(F)(F)F)C=C1Br.
What is the InChIKey of (4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is DTKHVSGOBKSEFC-SCSAIBSYSA-N. The full InChI is InChI=1S/C7H7BrF3N/c8-5-3-4(7(9,10)11)1-2-6(5)12/h2-4H,1,12H2/t4-/m1/s1.
What are the key properties of (4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine?
(4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 242.04 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-bromo-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 155442179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).