N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine

C14H22BrF2N3 — CID 105182898

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CC)C1CCC(F)(F)CC1
InChIInChI=1S/C14H22BrF2N3/c1-3-18-12(10-5-7-14(16,17)8-6-10)13-11(15)9-19-20(13)4-2/h9-10,12,18H,3-8H2,1-2H3
InChIKeyCEFVYDFPTPQAPF-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.14
Rot. Bonds5

About N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine

N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine (PubChem CID 105182898) has the molecular formula C14H22BrF2N3 and a molecular weight of 350.25 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine
PubChem CID105182898
Molecular FormulaC14H22BrF2N3
Molecular Weight350.25 g/mol
Exact Mass349.10
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CC)C1CCC(F)(F)CC1
InChIInChI=1S/C14H22BrF2N3/c1-3-18-12(10-5-7-14(16,17)8-6-10)13-11(15)9-19-20(13)4-2/h9-10,12,18H,3-8H2,1-2H3
InChIKeyCEFVYDFPTPQAPF-UHFFFAOYSA-N
XLogP4.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine (CID 105182898) is N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine is CCNC(c1c(Br)cnn1CC)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine?
The InChIKey is CEFVYDFPTPQAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrF2N3/c1-3-18-12(10-5-7-14(16,17)8-6-10)13-11(15)9-19-20(13)4-2/h9-10,12,18H,3-8H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine?
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine has a molecular weight of 350.25 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,4-difluorocyclohexyl)methyl]ethanamine is sourced from PubChem (CID 105182898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).