(2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine

C14H21ClFNO — CID 90210500

IUPAC(2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine
SMILESC[C@H](N)COCc1cc(Cl)c(F)c(C(C)(C)C)c1
InChIInChI=1S/C14H21ClFNO/c1-9(17)7-18-8-10-5-11(14(2,3)4)13(16)12(15)6-10/h5-6,9H,7-8,17H2,1-4H3/t9-/m0/s1
InChIKeyDQLYJCYVWKIZFX-VIFPVBQESA-N
MW273.78 g/mol
LogP3.64
Rot. Bonds4

About (2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine

(2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine (PubChem CID 90210500) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is (2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine
PubChem CID90210500
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name(2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine
SMILESC[C@H](N)COCc1cc(Cl)c(F)c(C(C)(C)C)c1
InChIInChI=1S/C14H21ClFNO/c1-9(17)7-18-8-10-5-11(14(2,3)4)13(16)12(15)6-10/h5-6,9H,7-8,17H2,1-4H3/t9-/m0/s1
InChIKeyDQLYJCYVWKIZFX-VIFPVBQESA-N
XLogP3.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine?
The IUPAC name of (2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine (CID 90210500) is (2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine.
What is the SMILES notation for (2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine?
The canonical SMILES for (2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine is C[C@H](N)COCc1cc(Cl)c(F)c(C(C)(C)C)c1.
What is the InChIKey of (2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine?
The InChIKey is DQLYJCYVWKIZFX-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-9(17)7-18-8-10-5-11(14(2,3)4)13(16)12(15)6-10/h5-6,9H,7-8,17H2,1-4H3/t9-/m0/s1.
What are the key properties of (2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine?
(2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine has a molecular weight of 273.78 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-tert-butyl-5-chloro-4-fluorophenyl)methoxy]propan-2-amine is sourced from PubChem (CID 90210500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).