1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine

C13H14BrF3N2 — CID 115512355

IUPAC1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine
SMILESNC1(C2CC2)CN(c2ccc(C(F)(F)F)cc2Br)C1
InChIInChI=1S/C13H14BrF3N2/c14-10-5-9(13(15,16)17)3-4-11(10)19-6-12(18,7-19)8-1-2-8/h3-5,8H,1-2,6-7,18H2
InChIKeyUXQRKQWSVUXIPH-UHFFFAOYSA-N
MW335.17 g/mol
LogP3.40
Rot. Bonds2

About 1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine

1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine (PubChem CID 115512355) has the molecular formula C13H14BrF3N2 and a molecular weight of 335.17 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine
PubChem CID115512355
Molecular FormulaC13H14BrF3N2
Molecular Weight335.17 g/mol
Exact Mass334.03
IUPAC Name1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine
SMILESNC1(C2CC2)CN(c2ccc(C(F)(F)F)cc2Br)C1
InChIInChI=1S/C13H14BrF3N2/c14-10-5-9(13(15,16)17)3-4-11(10)19-6-12(18,7-19)8-1-2-8/h3-5,8H,1-2,6-7,18H2
InChIKeyUXQRKQWSVUXIPH-UHFFFAOYSA-N
XLogP3.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine
CID 113326063
1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde
CID 113326042
1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 114043042
2-(5-azaspiro[2.3]hexan-5-yl)-5-(trifluoromethyl)aniline
CID 79689199
2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine
CID 115512327
2-[2-bromo-4-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 21269318
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
1-[2-chloro-4-(trifluoromethyl)phenyl]piperidine-4-sulfonamide
CID 90840814
1-[2-bromo-4-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 154703612
1-[2-bromo-4-(trifluoromethyl)phenyl]-2,2-dimethylpiperazine
CID 115511932
ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 115512088
2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 102226461

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine?
The IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine (CID 115512355) is 1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine is NC1(C2CC2)CN(c2ccc(C(F)(F)F)cc2Br)C1.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine?
The InChIKey is UXQRKQWSVUXIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2/c14-10-5-9(13(15,16)17)3-4-11(10)19-6-12(18,7-19)8-1-2-8/h3-5,8H,1-2,6-7,18H2.
What are the key properties of 1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine?
1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine has a molecular weight of 335.17 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(trifluoromethyl)phenyl]-3-cyclopropylazetidin-3-amine is sourced from PubChem (CID 115512355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).