cis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine

C12H13F4N — CID 178197461

IUPACcis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine
SMILESCC1(C)[C@H](N)[C@H]1c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C12H13F4N/c1-11(2)9(10(11)17)7-5-6(13)3-4-8(7)12(14,15)16/h3-5,9-10H,17H2,1-2H3/t9-,10-/m1/s1
InChIKeyWOOFIBIUWUDTNY-NXEZZACHSA-N
MW247.24 g/mol
LogP3.30
Rot. Bonds1

About cis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine

cis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine (PubChem CID 178197461) has the molecular formula C12H13F4N and a molecular weight of 247.24 g/mol. Its IUPAC name is cis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine.

Molecular Properties

Compound Namecis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine
PubChem CID178197461
Molecular FormulaC12H13F4N
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Namecis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine
SMILESCC1(C)[C@H](N)[C@H]1c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C12H13F4N/c1-11(2)9(10(11)17)7-5-6(13)3-4-8(7)12(14,15)16/h3-5,9-10H,17H2,1-2H3/t9-,10-/m1/s1
InChIKeyWOOFIBIUWUDTNY-NXEZZACHSA-N
XLogP3.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine?
The IUPAC name of cis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine (CID 178197461) is cis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine.
What is the SMILES notation for cis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine?
The canonical SMILES for cis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine is CC1(C)[C@H](N)[C@H]1c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of cis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine?
The InChIKey is WOOFIBIUWUDTNY-NXEZZACHSA-N. The full InChI is InChI=1S/C12H13F4N/c1-11(2)9(10(11)17)7-5-6(13)3-4-8(7)12(14,15)16/h3-5,9-10H,17H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of cis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine?
cis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine has a molecular weight of 247.24 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylcyclopropan-1-amine is sourced from PubChem (CID 178197461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).