2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine

C9H16FN3 — CID 112566058

IUPAC2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine
SMILESCCC(F)(CN)Cc1cnn(C)c1
InChIInChI=1S/C9H16FN3/c1-3-9(10,7-11)4-8-5-12-13(2)6-8/h5-6H,3-4,7,11H2,1-2H3
InChIKeySWWABKLDHJEBAP-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.04
Rot. Bonds4

About 2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine

2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine (PubChem CID 112566058) has the molecular formula C9H16FN3 and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine
PubChem CID112566058
Molecular FormulaC9H16FN3
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine
SMILESCCC(F)(CN)Cc1cnn(C)c1
InChIInChI=1S/C9H16FN3/c1-3-9(10,7-11)4-8-5-12-13(2)6-8/h5-6H,3-4,7,11H2,1-2H3
InChIKeySWWABKLDHJEBAP-UHFFFAOYSA-N
XLogP1.04
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]pentan-1-amine
CID 112567841
2-fluoro-2-[2-(1-methylpyrazol-4-yl)ethyl]pentan-1-amine
CID 103023204
2-ethyl-2-methyl-4-(1-methylpyrazol-4-yl)butan-1-amine
CID 103014422
3-(aminomethyl)-3-methyl-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116610954
4-[2-(bromomethyl)-2-methylbutyl]-1-methylpyrazole
CID 66050049
2-benzyl-2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]butane-1,2-diamine
CID 79008921
2-(aminomethyl)-2-cyclopropyl-3-(1-methylpyrazol-4-yl)propanoic acid
CID 106489762
2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid
CID 91254257
1-methoxy-2-methyl-3-(1-methylpyrazol-4-yl)propan-2-ol
CID 62534696
1-amino-2-methyl-4-(1-methylpyrazol-4-yl)butan-2-ol
CID 103006669
4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol
CID 103312451
ethane;4-ethyl-1-methylpyrazole
CID 143829284

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine?
The IUPAC name of 2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine (CID 112566058) is 2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for 2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for 2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine is CCC(F)(CN)Cc1cnn(C)c1.
What is the InChIKey of 2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine?
The InChIKey is SWWABKLDHJEBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FN3/c1-3-9(10,7-11)4-8-5-12-13(2)6-8/h5-6H,3-4,7,11H2,1-2H3.
What are the key properties of 2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine?
2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine has a molecular weight of 185.25 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 112566058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).