N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine

C12H18F3N3 — CID 43730463

IUPACN-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCc1[nH]ncc1CNC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3/c1-8-9(7-17-18-8)6-16-11-4-2-10(3-5-11)12(13,14)15/h7,10-11,16H,2-6H2,1H3,(H,17,18)
InChIKeyISPGFZVDZYTQOC-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.93
Rot. Bonds3

About N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 43730463) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
PubChem CID43730463
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC NameN-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCc1[nH]ncc1CNC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H18F3N3/c1-8-9(7-17-18-8)6-16-11-4-2-10(3-5-11)12(13,14)15/h7,10-11,16H,2-6H2,1H3,(H,17,18)
InChIKeyISPGFZVDZYTQOC-UHFFFAOYSA-N
XLogP2.93
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine (CID 43730463) is N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine is Cc1[nH]ncc1CNC1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is ISPGFZVDZYTQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-8-9(7-17-18-8)6-16-11-4-2-10(3-5-11)12(13,14)15/h7,10-11,16H,2-6H2,1H3,(H,17,18).
What are the key properties of N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine?
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 261.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 43730463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).