(1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine

C16H21F2N3 — CID 93291145

IUPAC(1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine
SMILESC[C@@H](NCc1cnn(C(C)(C)C)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2N3/c1-11(13-5-6-14(17)15(18)7-13)19-8-12-9-20-21(10-12)16(2,3)4/h5-7,9-11,19H,8H2,1-4H3/t11-/m1/s1
InChIKeyHGQKHRNDBWIRQR-LLVKDONJSA-N
MW293.36 g/mol
LogP3.77
Rot. Bonds4

About (1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine

(1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine (PubChem CID 93291145) has the molecular formula C16H21F2N3 and a molecular weight of 293.36 g/mol. Its IUPAC name is (1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine
PubChem CID93291145
Molecular FormulaC16H21F2N3
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC Name(1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine
SMILESC[C@@H](NCc1cnn(C(C)(C)C)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H21F2N3/c1-11(13-5-6-14(17)15(18)7-13)19-8-12-9-20-21(10-12)16(2,3)4/h5-7,9-11,19H,8H2,1-4H3/t11-/m1/s1
InChIKeyHGQKHRNDBWIRQR-LLVKDONJSA-N
XLogP3.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 60946182
(1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81367241
(1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 94193136
N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)propan-2-amine
CID 43779764
N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline
CID 43759683
(1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-pyridin-2-ylethanamine
CID 81402195
(1S)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-pyridin-2-ylethanamine
CID 78978020
1-(3-fluoro-4-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43225826
N-[(1-tert-butylpyrazol-4-yl)methyl]but-3-en-2-amine
CID 115691049
1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62121099
3-[3-[(1S)-1-[(1-tert-butylpyrazol-4-yl)methylamino]ethyl]phenyl]-1,3-oxazolidin-2-one
CID 95244208
1-(3,4-difluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66400310

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine?
The IUPAC name of (1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine (CID 93291145) is (1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine.
What is the SMILES notation for (1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine?
The canonical SMILES for (1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine is C[C@@H](NCc1cnn(C(C)(C)C)c1)c1ccc(F)c(F)c1.
What is the InChIKey of (1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine?
The InChIKey is HGQKHRNDBWIRQR-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21F2N3/c1-11(13-5-6-14(17)15(18)7-13)19-8-12-9-20-21(10-12)16(2,3)4/h5-7,9-11,19H,8H2,1-4H3/t11-/m1/s1.
What are the key properties of (1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine?
(1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine has a molecular weight of 293.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(3,4-difluorophenyl)ethanamine is sourced from PubChem (CID 93291145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).