N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine

C9H13BrF3N3 — CID 99598358

IUPACN-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine
SMILESC[C@@H](Cn1cc(Br)cn1)NCCC(F)(F)F
InChIInChI=1S/C9H13BrF3N3/c1-7(14-3-2-9(11,12)13)5-16-6-8(10)4-15-16/h4,6-7,14H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyQNHDOFCOJDPGGR-ZETCQYMHSA-N
MW300.12 g/mol
LogP2.58
Rot. Bonds5

About N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine

N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine (PubChem CID 99598358) has the molecular formula C9H13BrF3N3 and a molecular weight of 300.12 g/mol. Its IUPAC name is N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound NameN-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine
PubChem CID99598358
Molecular FormulaC9H13BrF3N3
Molecular Weight300.12 g/mol
Exact Mass299.02
IUPAC NameN-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine
SMILESC[C@@H](Cn1cc(Br)cn1)NCCC(F)(F)F
InChIInChI=1S/C9H13BrF3N3/c1-7(14-3-2-9(11,12)13)5-16-6-8(10)4-15-16/h4,6-7,14H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyQNHDOFCOJDPGGR-ZETCQYMHSA-N
XLogP2.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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[2-(4-Bromopyrazol-1-yl)ethyl]dimethylamine
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2-amino-3-(4-bromo-1H-pyrazol-1-yl)-2-methylpropanenitrile
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3-(4-bromo-1H-pyrazol-1-yl)propan-1-amine
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4-Bromo-1-(1-methylpropyl)-1H-pyrazole
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4-Bromo-1-(2,2-difluoroethyl)-1H-pyrazole
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4-bromo-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 61030283
4-bromo-1-(3,3,3-trifluoropropyl)-1H-pyrazole
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CID 67027587

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine (CID 99598358) is N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine is C[C@@H](Cn1cc(Br)cn1)NCCC(F)(F)F.
What is the InChIKey of N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is QNHDOFCOJDPGGR-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13BrF3N3/c1-7(14-3-2-9(11,12)13)5-16-6-8(10)4-15-16/h4,6-7,14H,2-3,5H2,1H3/t7-/m0/s1.
What are the key properties of N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine?
N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 300.12 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-bromopyrazol-1-yl)propan-2-yl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 99598358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).