(1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine

C12H14F3NO — CID 29079367

IUPAC(1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine
SMILESC[C@H](N)[C@@H]1C[C@@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO/c1-7(16)10-6-11(10)8-2-4-9(5-3-8)17-12(13,14)15/h2-5,7,10-11H,6,16H2,1H3/t7-,10-,11+/m0/s1
InChIKeyFVGCAAWGHXAZTQ-BKDNQFJXSA-N
MW245.24 g/mol
LogP3.04
Rot. Bonds3

About (1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine

(1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine (PubChem CID 29079367) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is (1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine
PubChem CID29079367
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name(1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine
SMILESC[C@H](N)[C@@H]1C[C@@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO/c1-7(16)10-6-11(10)8-2-4-9(5-3-8)17-12(13,14)15/h2-5,7,10-11H,6,16H2,1H3/t7-,10-,11+/m0/s1
InChIKeyFVGCAAWGHXAZTQ-BKDNQFJXSA-N
XLogP3.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[(1S,2R)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanol
CID 124747303
(1S)-1-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]ethanamine
CID 124831457
cis-(1R,2R)-2-[4-(trifluoromethoxy)phenyl]cyclopropan-1-amine
CID 51888219
2-[4-(trifluoromethoxy)phenyl]cyclopropan-1-amine
CID 22619922
1-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine
CID 43150354
1-[(1R,2S)-2-phenylcyclopropyl]ethanamine
CID 57373127
(1R)-1-[(1S,2S)-2-(3,5-dimethoxyphenyl)cyclopropyl]ethanamine
CID 29079111
cis-(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxylic acid
CID 51888095
N-methyl-1-[(1S,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]methanamine
CID 94558259
(1S)-1-[4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 86346348
(1S)-1-[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]ethanol
CID 92993338
(1R)-1-[(1R,2R)-2-(3-methoxyphenyl)cyclopropyl]ethanamine
CID 28912399

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine?
The IUPAC name of (1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine (CID 29079367) is (1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine.
What is the SMILES notation for (1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine?
The canonical SMILES for (1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine is C[C@H](N)[C@@H]1C[C@@H]1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine?
The InChIKey is FVGCAAWGHXAZTQ-BKDNQFJXSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-7(16)10-6-11(10)8-2-4-9(5-3-8)17-12(13,14)15/h2-5,7,10-11H,6,16H2,1H3/t7-,10-,11+/m0/s1.
What are the key properties of (1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine?
(1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine has a molecular weight of 245.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopropyl]ethanamine is sourced from PubChem (CID 29079367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).