3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine

C14H19ClF3NO — CID 43753359

IUPAC3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine
SMILESCc1cc(Cl)c(C(C)C)cc1OC(CCN)C(F)(F)F
InChIInChI=1S/C14H19ClF3NO/c1-8(2)10-7-12(9(3)6-11(10)15)20-13(4-5-19)14(16,17)18/h6-8,13H,4-5,19H2,1-3H3
InChIKeyRVEJOINRCYHDLK-UHFFFAOYSA-N
MW309.76 g/mol
LogP4.43
Rot. Bonds5

About 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine

3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine (PubChem CID 43753359) has the molecular formula C14H19ClF3NO and a molecular weight of 309.76 g/mol. Its IUPAC name is 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine
PubChem CID43753359
Molecular FormulaC14H19ClF3NO
Molecular Weight309.76 g/mol
Exact Mass309.11
IUPAC Name3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine
SMILESCc1cc(Cl)c(C(C)C)cc1OC(CCN)C(F)(F)F
InChIInChI=1S/C14H19ClF3NO/c1-8(2)10-7-12(9(3)6-11(10)15)20-13(4-5-19)14(16,17)18/h6-8,13H,4-5,19H2,1-3H3
InChIKeyRVEJOINRCYHDLK-UHFFFAOYSA-N
XLogP4.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine (CID 43753359) is 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine is Cc1cc(Cl)c(C(C)C)cc1OC(CCN)C(F)(F)F.
What is the InChIKey of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine?
The InChIKey is RVEJOINRCYHDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3NO/c1-8(2)10-7-12(9(3)6-11(10)15)20-13(4-5-19)14(16,17)18/h6-8,13H,4-5,19H2,1-3H3.
What are the key properties of 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine?
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine has a molecular weight of 309.76 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 43753359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).