trans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine

C12H20FN3 — CID 164643080

IUPACtrans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine
SMILESCc1n[nH]c(C)c1CN[C@H]1CCCC[C@@H]1F
InChIInChI=1S/C12H20FN3/c1-8-10(9(2)16-15-8)7-14-12-6-4-3-5-11(12)13/h11-12,14H,3-7H2,1-2H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyRFIPPXDLDGWTRB-RYUDHWBXSA-N
MW225.31 g/mol
LogP2.40
Rot. Bonds3

About trans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine

trans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine (PubChem CID 164643080) has the molecular formula C12H20FN3 and a molecular weight of 225.31 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine
PubChem CID164643080
Molecular FormulaC12H20FN3
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Nametrans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine
SMILESCc1n[nH]c(C)c1CN[C@H]1CCCC[C@@H]1F
InChIInChI=1S/C12H20FN3/c1-8-10(9(2)16-15-8)7-14-12-6-4-3-5-11(12)13/h11-12,14H,3-7H2,1-2H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyRFIPPXDLDGWTRB-RYUDHWBXSA-N
XLogP2.40
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3,5-Dimethyl-1H-pyrazol-4-yl)-ethyl]-methyl-amine
CID 6603359
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
CID 645354
3-methyl-1H,4H,5H,6H,7H-pyrazolo(3,4-c)pyridine
CID 71307611
1-cyclohexyl-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 53544708
1-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine
CID 3136377
2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane
CID 71695369
(3,5-dimethyl-1H-pyrazol-4-ylmethyl)isopropylammonium chloride monohydrate
CID 139060191
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine
CID 50979543
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane
CID 56716342
N-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propyl]cyclohexanamine
CID 62566633
9-[(3,5-Dimethyl-1H-pyrazol-4-YL)methyl]-3,9-diazaspiro[5.6]dodecane
CID 74248039
3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile
CID 86816768

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine?
The IUPAC name of trans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine (CID 164643080) is trans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine.
What is the SMILES notation for trans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine?
The canonical SMILES for trans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine is Cc1n[nH]c(C)c1CN[C@H]1CCCC[C@@H]1F.
What is the InChIKey of trans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine?
The InChIKey is RFIPPXDLDGWTRB-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H20FN3/c1-8-10(9(2)16-15-8)7-14-12-6-4-3-5-11(12)13/h11-12,14H,3-7H2,1-2H3,(H,15,16)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine?
trans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine has a molecular weight of 225.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluorocyclohexan-1-amine is sourced from PubChem (CID 164643080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).