3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine

C12H13F3N2 — CID 175021062

IUPAC3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine
SMILESNCCCc1ccc(C2(C(F)(F)F)C=N2)cc1
InChIInChI=1S/C12H13F3N2/c13-12(14,15)11(8-17-11)10-5-3-9(4-6-10)2-1-7-16/h3-6,8H,1-2,7,16H2
InChIKeyHKXXFQRLJYLTAZ-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.42
Rot. Bonds4

About 3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine

3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine (PubChem CID 175021062) has the molecular formula C12H13F3N2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine
PubChem CID175021062
Molecular FormulaC12H13F3N2
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine
SMILESNCCCc1ccc(C2(C(F)(F)F)C=N2)cc1
InChIInChI=1S/C12H13F3N2/c13-12(14,15)11(8-17-11)10-5-3-9(4-6-10)2-1-7-16/h3-6,8H,1-2,7,16H2
InChIKeyHKXXFQRLJYLTAZ-UHFFFAOYSA-N
XLogP2.42
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine?
The IUPAC name of 3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine (CID 175021062) is 3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine.
What is the SMILES notation for 3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine?
The canonical SMILES for 3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine is NCCCc1ccc(C2(C(F)(F)F)C=N2)cc1.
What is the InChIKey of 3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine?
The InChIKey is HKXXFQRLJYLTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2/c13-12(14,15)11(8-17-11)10-5-3-9(4-6-10)2-1-7-16/h3-6,8H,1-2,7,16H2.
What are the key properties of 3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine?
3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine has a molecular weight of 242.24 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]propan-1-amine is sourced from PubChem (CID 175021062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).