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

C13H17ClF3NO — CID 43752979

IUPAC2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine
SMILESCc1cc(Cl)c(C(C)C)cc1OC(CN)C(F)(F)F
InChIInChI=1S/C13H17ClF3NO/c1-7(2)9-5-11(8(3)4-10(9)14)19-12(6-18)13(15,16)17/h4-5,7,12H,6,18H2,1-3H3
InChIKeyVJCIYESEPKHGPL-UHFFFAOYSA-N
MW295.73 g/mol
LogP4.04
Rot. Bonds4

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

2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine (PubChem CID 43752979) has the molecular formula C13H17ClF3NO and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine
PubChem CID43752979
Molecular FormulaC13H17ClF3NO
Molecular Weight295.73 g/mol
Exact Mass295.10
IUPAC Name2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine
SMILESCc1cc(Cl)c(C(C)C)cc1OC(CN)C(F)(F)F
InChIInChI=1S/C13H17ClF3NO/c1-7(2)9-5-11(8(3)4-10(9)14)19-12(6-18)13(15,16)17/h4-5,7,12H,6,18H2,1-3H3
InChIKeyVJCIYESEPKHGPL-UHFFFAOYSA-N
XLogP4.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine with MolForge

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Related Compounds

2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 63517705
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)pentan-1-amine
CID 43530998
2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-(5-methylthiophen-2-yl)ethanamine
CID 63461400
1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722
2-(4-bromo-2-chlorophenoxy)-3,3,3-trifluoropropan-1-amine
CID 43752950
N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propyl]cyclopentanamine
CID 63517540
1-chloro-4-(2-methoxyethoxy)-5-methyl-2-propan-2-ylbenzene
CID 112812708
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)pentanimidamide
CID 43368956
2-(2-tert-butyl-5-methylphenoxy)-3,3,3-trifluoropropan-1-amine
CID 43752972
3,3,3-trifluoro-2-(2-methoxy-4-methylphenoxy)propan-1-amine
CID 43752910
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
CID 43351983
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
CID 43174896

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine (CID 43752979) is 2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine is Cc1cc(Cl)c(C(C)C)cc1OC(CN)C(F)(F)F.
What is the InChIKey of 2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine?
The InChIKey is VJCIYESEPKHGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO/c1-7(2)9-5-11(8(3)4-10(9)14)19-12(6-18)13(15,16)17/h4-5,7,12H,6,18H2,1-3H3.
What are the key properties of 2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine?
2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine has a molecular weight of 295.73 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 43752979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).