[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine

C9H13ClF3N — CID 167726923

IUPAC[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine
SMILESCC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1CN
InChIInChI=1S/C9H13ClF3N/c1-8(2)5(6(8)4-14)3-7(10)9(11,12)13/h3,5-6H,4,14H2,1-2H3/b7-3-/t5-,6+/m1/s1
InChIKeyGZNDYJQUYCZETE-ZENQWGKKSA-N
MW227.66 g/mol
LogP2.90
Rot. Bonds2

About [(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine

[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine (PubChem CID 167726923) has the molecular formula C9H13ClF3N and a molecular weight of 227.66 g/mol. Its IUPAC name is [(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine.

Molecular Properties

Compound Name[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine
PubChem CID167726923
Molecular FormulaC9H13ClF3N
Molecular Weight227.66 g/mol
Exact Mass227.07
IUPAC Name[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine
SMILESCC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1CN
InChIInChI=1S/C9H13ClF3N/c1-8(2)5(6(8)4-14)3-7(10)9(11,12)13/h3,5-6H,4,14H2,1-2H3/b7-3-/t5-,6+/m1/s1
InChIKeyGZNDYJQUYCZETE-ZENQWGKKSA-N
XLogP2.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.66
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine?
The IUPAC name of [(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine (CID 167726923) is [(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine.
What is the SMILES notation for [(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine?
The canonical SMILES for [(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine is CC1(C)[C@H](/C=C(\Cl)C(F)(F)F)[C@@H]1CN.
What is the InChIKey of [(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine?
The InChIKey is GZNDYJQUYCZETE-ZENQWGKKSA-N. The full InChI is InChI=1S/C9H13ClF3N/c1-8(2)5(6(8)4-14)3-7(10)9(11,12)13/h3,5-6H,4,14H2,1-2H3/b7-3-/t5-,6+/m1/s1.
What are the key properties of [(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine?
[(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine has a molecular weight of 227.66 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]methanamine is sourced from PubChem (CID 167726923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).