2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine

C12H17ClFN — CID 105424769

IUPAC2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine
SMILESCC(C)c1ccc(C(C)(F)CN)cc1Cl
InChIInChI=1S/C12H17ClFN/c1-8(2)10-5-4-9(6-11(10)13)12(3,14)7-15/h4-6,8H,7,15H2,1-3H3
InChIKeyZBVBMJAELIMKGD-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.61
Rot. Bonds3

About 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine

2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine (PubChem CID 105424769) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine.

Molecular Properties

Compound Name2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine
PubChem CID105424769
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine
SMILESCC(C)c1ccc(C(C)(F)CN)cc1Cl
InChIInChI=1S/C12H17ClFN/c1-8(2)10-5-4-9(6-11(10)13)12(3,14)7-15/h4-6,8H,7,15H2,1-3H3
InChIKeyZBVBMJAELIMKGD-UHFFFAOYSA-N
XLogP3.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine?
The IUPAC name of 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine (CID 105424769) is 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine.
What is the SMILES notation for 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine?
The canonical SMILES for 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine is CC(C)c1ccc(C(C)(F)CN)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine?
The InChIKey is ZBVBMJAELIMKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-8(2)10-5-4-9(6-11(10)13)12(3,14)7-15/h4-6,8H,7,15H2,1-3H3.
What are the key properties of 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine?
2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-propan-2-ylphenyl)-2-fluoropropan-1-amine is sourced from PubChem (CID 105424769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).