1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine

C13H17ClFNO — CID 116869998

IUPAC1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine
SMILESCC(C)(N)CC1(c2ccc(F)c(Cl)c2)COC1
InChIInChI=1S/C13H17ClFNO/c1-12(2,16)6-13(7-17-8-13)9-3-4-11(15)10(14)5-9/h3-5H,6-8,16H2,1-2H3
InChIKeyOPJXXSNANAYLGN-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.87
Rot. Bonds3

About 1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine

1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine (PubChem CID 116869998) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine
PubChem CID116869998
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine
SMILESCC(C)(N)CC1(c2ccc(F)c(Cl)c2)COC1
InChIInChI=1S/C13H17ClFNO/c1-12(2,16)6-13(7-17-8-13)9-3-4-11(15)10(14)5-9/h3-5H,6-8,16H2,1-2H3
InChIKeyOPJXXSNANAYLGN-UHFFFAOYSA-N
XLogP2.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(2,5-difluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine
CID 116869981
3-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]propan-1-ol
CID 116871701
2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropanenitrile
CID 116873657
[1-(3-chloro-4-fluorophenyl)cyclopropyl]methanamine;methanol
CID 143403316
5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116870011
[1-(3-chloro-4-fluorophenyl)cyclobutyl]methanamine
CID 117304698
3-[3-(4-fluoro-3-methylphenyl)oxetan-3-yl]-2,2-dimethylpropanoic acid
CID 116872182
2-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]butanenitrile
CID 116875515
1-[1-(3-chloro-4-fluorophenyl)cyclobutyl]-N-methylmethanamine
CID 116963646
1-(3-chloro-4-fluorophenyl)cyclobutan-1-amine;hydrochloride
CID 129033048
3-[3-(3,4-difluorophenyl)oxetan-3-yl]-2-methylpropan-1-amine
CID 116870264
2-[3-(4-fluoro-3-methylphenyl)oxetan-3-yl]propan-2-amine
CID 116869440

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine?
The IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine (CID 116869998) is 1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine?
The canonical SMILES for 1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine is CC(C)(N)CC1(c2ccc(F)c(Cl)c2)COC1.
What is the InChIKey of 1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine?
The InChIKey is OPJXXSNANAYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-12(2,16)6-13(7-17-8-13)9-3-4-11(15)10(14)5-9/h3-5H,6-8,16H2,1-2H3.
What are the key properties of 1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine?
1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine has a molecular weight of 257.74 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-fluorophenyl)oxetan-3-yl]-2-methylpropan-2-amine is sourced from PubChem (CID 116869998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).