4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline

C13H13BrF3N — CID 107907073

IUPAC4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NC2C=CCCC2)ccc1Br
InChIInChI=1S/C13H13BrF3N/c14-12-7-6-10(8-11(12)13(15,16)17)18-9-4-2-1-3-5-9/h2,4,6-9,18H,1,3,5H2
InChIKeyGTWRPNPONQMXBH-UHFFFAOYSA-N
MW320.15 g/mol
LogP4.99
Rot. Bonds2

About 4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline

4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline (PubChem CID 107907073) has the molecular formula C13H13BrF3N and a molecular weight of 320.15 g/mol. Its IUPAC name is 4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline
PubChem CID107907073
Molecular FormulaC13H13BrF3N
Molecular Weight320.15 g/mol
Exact Mass319.02
IUPAC Name4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NC2C=CCCC2)ccc1Br
InChIInChI=1S/C13H13BrF3N/c14-12-7-6-10(8-11(12)13(15,16)17)18-9-4-2-1-3-5-9/h2,4,6-9,18H,1,3,5H2
InChIKeyGTWRPNPONQMXBH-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-cyclohex-2-en-1-yl-5-(trifluoromethyl)aniline
CID 107907161
(2E)-N-(4-bromo-3-iodophenyl)cyclooct-2-en-1-amine
CID 114260407
4-bromo-N-(3-cyclopropylcyclohexyl)-3-(trifluoromethyl)aniline
CID 64595837
1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine
CID 79458840
(2Z)-N-[3,5-bis(trifluoromethyl)phenyl]cyclooct-2-en-1-amine
CID 132500493
N-[(1S)-cyclohex-2-en-1-yl]-4-methylaniline
CID 101110107
3-bromo-N-cyclohex-2-en-1-yl-5-methylaniline
CID 107908431
2-[4-bromo-3-(trifluoromethyl)anilino]cyclobutane-1-carboxylic acid
CID 103254014
N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine
CID 65081576
N-cyclohex-2-en-1-yl-3-iodoaniline
CID 107906519
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-methylpiperidin-4-amine
CID 43680385
(2E)-N-(4-fluoro-3-methylphenyl)cyclooct-2-en-1-amine
CID 114227819

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline (CID 107907073) is 4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline is FC(F)(F)c1cc(NC2C=CCCC2)ccc1Br.
What is the InChIKey of 4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline?
The InChIKey is GTWRPNPONQMXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N/c14-12-7-6-10(8-11(12)13(15,16)17)18-9-4-2-1-3-5-9/h2,4,6-9,18H,1,3,5H2.
What are the key properties of 4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline?
4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline has a molecular weight of 320.15 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclohex-2-en-1-yl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 107907073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).