1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine

C12H17ClFNO — CID 112653223

IUPAC1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine
SMILESCCC(N)(COC)Cc1cccc(F)c1Cl
InChIInChI=1S/C12H17ClFNO/c1-3-12(15,8-16-2)7-9-5-4-6-10(14)11(9)13/h4-6H,3,7-8,15H2,1-2H3
InChIKeyOHKZGLBAABFMBU-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.78
Rot. Bonds5

About 1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine

1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine (PubChem CID 112653223) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine
PubChem CID112653223
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine
SMILESCCC(N)(COC)Cc1cccc(F)c1Cl
InChIInChI=1S/C12H17ClFNO/c1-3-12(15,8-16-2)7-9-5-4-6-10(14)11(9)13/h4-6H,3,7-8,15H2,1-2H3
InChIKeyOHKZGLBAABFMBU-UHFFFAOYSA-N
XLogP2.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dichlorophenyl)-2-(methoxymethyl)butan-2-amine
CID 107307759
1-(4-chloro-2-fluorophenyl)-2-(methoxymethyl)butan-2-amine
CID 114853514
1-(2-fluoro-3-methoxyphenyl)-2-(methoxymethyl)butan-2-amine
CID 113453716
4-[(2-chloro-3-fluorophenyl)methyl]-4-fluoro-5-methoxypentan-1-amine
CID 103392697
3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112653213
2-chloro-1-[(2-chloro-3-fluorophenyl)methyl]-3-fluorobenzene
CID 173100406
2-[(2-chloro-3-fluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 103974393
3-amino-1-(2-chloro-3-fluorophenyl)-3-methylpentan-2-one
CID 116590457
1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene
CID 112654957
3-[(2,6-difluorophenyl)methyl]pentan-3-amine
CID 114931229
2-(2-bromophenyl)-1-(2-chloro-3-fluorophenyl)propan-2-amine
CID 112653207
2-chloro-1-[2-(chloromethyl)-2-methylpentyl]-3-fluorobenzene
CID 112654877

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine (CID 112653223) is 1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine is CCC(N)(COC)Cc1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine?
The InChIKey is OHKZGLBAABFMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-3-12(15,8-16-2)7-9-5-4-6-10(14)11(9)13/h4-6H,3,7-8,15H2,1-2H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine?
1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine has a molecular weight of 245.72 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-2-(methoxymethyl)butan-2-amine is sourced from PubChem (CID 112653223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).