cis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine

C12H17F3N4O2 — CID 129381577

IUPACcis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESO=[N+]([O-])c1cnn(CCN[C@@H]2CCC[C@H](C(F)(F)F)C2)c1
InChIInChI=1S/C12H17F3N4O2/c13-12(14,15)9-2-1-3-10(6-9)16-4-5-18-8-11(7-17-18)19(20)21/h7-10,16H,1-6H2/t9-,10+/m0/s1
InChIKeyKVAMYHJVFADLLK-VHSXEESVSA-N
MW306.29 g/mol
LogP2.50
Rot. Bonds5

About cis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine

cis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 129381577) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is cis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID129381577
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Namecis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESO=[N+]([O-])c1cnn(CCN[C@@H]2CCC[C@H](C(F)(F)F)C2)c1
InChIInChI=1S/C12H17F3N4O2/c13-12(14,15)9-2-1-3-10(6-9)16-4-5-18-8-11(7-17-18)19(20)21/h7-10,16H,1-6H2/t9-,10+/m0/s1
InChIKeyKVAMYHJVFADLLK-VHSXEESVSA-N
XLogP2.50
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Fluoro-4-(4-nitropyrazol-1-yl)piperidine
CID 118288898
(3S,5R)-3-fluoro-5-(4-nitropyrazol-1-yl)piperidine
CID 118288912
1-[(4,4-Difluorocyclohexyl)methyl]pyrazol-4-amine
CID 124109786
1-(4,4-Difluorocyclohexyl)-4-nitropyrazole
CID 124109924
1-[(3,3-Difluorocyclobutyl)methyl]-4-nitropyrazole
CID 126790708
1-(4,4-Difluorocyclohexyl)-4-(4-nitropyrazol-1-yl)piperidine
CID 139434616
4,4-Difluoro-3-(4-nitropyrazol-1-yl)piperidine
CID 144894585
2-Fluoro-4-(4-nitropyrazol-1-yl)piperidine
CID 153324733
4-Nitro-1-[1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazole
CID 156248131
1-[[4-(Trifluoromethyl)cyclohexyl]methyl]pyrazol-4-amine
CID 156263133
1-(4,4-Difluorocyclohexyl)-4-nitropyrazole;1-(4,4-difluorocyclohexyl)pyrazol-4-amine
CID 156565902
N-[1-[1-[4-(trifluoromethyl)cyclohexyl]ethyl]pyrazol-4-yl]hydroxylamine
CID 156721977

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of cis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine (CID 129381577) is cis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for cis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for cis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine is O=[N+]([O-])c1cnn(CCN[C@@H]2CCC[C@H](C(F)(F)F)C2)c1.
What is the InChIKey of cis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is KVAMYHJVFADLLK-VHSXEESVSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c13-12(14,15)9-2-1-3-10(6-9)16-4-5-18-8-11(7-17-18)19(20)21/h7-10,16H,1-6H2/t9-,10+/m0/s1.
What are the key properties of cis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine?
cis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 306.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 129381577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).