4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline

C16H19BrFN3 — CID 65438089

IUPAC4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline
SMILESFc1cc(NCc2ccn(C3CCCCC3)n2)ccc1Br
InChIInChI=1S/C16H19BrFN3/c17-15-7-6-12(10-16(15)18)19-11-13-8-9-21(20-13)14-4-2-1-3-5-14/h6-10,14,19H,1-5,11H2
InChIKeyJCOCICLAJGUJCI-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.90
Rot. Bonds4

About 4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline

4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline (PubChem CID 65438089) has the molecular formula C16H19BrFN3 and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline
PubChem CID65438089
Molecular FormulaC16H19BrFN3
Molecular Weight352.25 g/mol
Exact Mass351.07
IUPAC Name4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline
SMILESFc1cc(NCc2ccn(C3CCCCC3)n2)ccc1Br
InChIInChI=1S/C16H19BrFN3/c17-15-7-6-12(10-16(15)18)19-11-13-8-9-21(20-13)14-4-2-1-3-5-14/h6-10,14,19H,1-5,11H2
InChIKeyJCOCICLAJGUJCI-UHFFFAOYSA-N
XLogP4.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-fluoro-2-methylaniline
CID 107592054
2-bromo-5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
CID 81280452
2,4,6-tribromo-N-[(1-cyclopentylpyrazol-3-yl)methyl]aniline
CID 64800838
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-methylaniline
CID 19626027
2,4-dibromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]aniline
CID 64801058
N-[(1-cyclopentylpyrazol-3-yl)methyl]-1,3-benzothiazol-6-amine
CID 103773135
N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-iodoaniline
CID 64800257
4-bromo-3-fluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 65437901
N-[(1-cyclopentylpyrazol-3-yl)methyl]-4-ethoxyaniline
CID 19626044
N-[(1-cyclopentylpyrazol-3-yl)methyl]-3-ethoxyaniline
CID 64799720
N-[(1-cyclopentylpyrazol-3-yl)methyl]-1-(3,4-difluorophenyl)methanamine
CID 64801065
3-[(2-bromo-4-fluorophenoxy)methyl]-1-cyclohexylpyrazole
CID 64801690

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline?
The IUPAC name of 4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline (CID 65438089) is 4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline?
The canonical SMILES for 4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline is Fc1cc(NCc2ccn(C3CCCCC3)n2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline?
The InChIKey is JCOCICLAJGUJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3/c17-15-7-6-12(10-16(15)18)19-11-13-8-9-21(20-13)14-4-2-1-3-5-14/h6-10,14,19H,1-5,11H2.
What are the key properties of 4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline?
4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline has a molecular weight of 352.25 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-cyclohexylpyrazol-3-yl)methyl]-3-fluoroaniline is sourced from PubChem (CID 65438089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).