N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

C14H22F3N3O — CID 43748993

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCc1n[nH]c(C)c1CNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C14H22F3N3O/c1-9-13(10(2)20-19-9)7-18-11-4-3-5-12(6-11)21-8-14(15,16)17/h11-12,18H,3-8H2,1-2H3,(H,19,20)
InChIKeyAKQPNHPRNLMBOK-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.01
Rot. Bonds5

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (PubChem CID 43748993) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
PubChem CID43748993
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESCc1n[nH]c(C)c1CNC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C14H22F3N3O/c1-9-13(10(2)20-19-9)7-18-11-4-3-5-12(6-11)21-8-14(15,16)17/h11-12,18H,3-8H2,1-2H3,(H,19,20)
InChIKeyAKQPNHPRNLMBOK-UHFFFAOYSA-N
XLogP3.01
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (CID 43748993) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is Cc1n[nH]c(C)c1CNC1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The InChIKey is AKQPNHPRNLMBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-9-13(10(2)20-19-9)7-18-11-4-3-5-12(6-11)21-8-14(15,16)17/h11-12,18H,3-8H2,1-2H3,(H,19,20).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine has a molecular weight of 305.34 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is sourced from PubChem (CID 43748993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).