trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine

C18H18F4N2 — CID 154925657

IUPACtrans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine
SMILESN[C@@H]1C[C@H]1c1ccc(F)c(F)c1.N[C@H]1C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/2C9H9F2N/c2*10-7-2-1-5(3-8(7)11)6-4-9(6)12/h2*1-3,6,9H,4,12H2/t2*6-,9+/m10/s1
InChIKeyUKZWZGLOIBMRMX-DBLGBMPJSA-N
MW338.35 g/mol
LogP3.56
Rot. Bonds2

About trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine

trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine (PubChem CID 154925657) has the molecular formula C18H18F4N2 and a molecular weight of 338.35 g/mol. Its IUPAC name is trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine
PubChem CID154925657
Molecular FormulaC18H18F4N2
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Nametrans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine
SMILESN[C@@H]1C[C@H]1c1ccc(F)c(F)c1.N[C@H]1C[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/2C9H9F2N/c2*10-7-2-1-5(3-8(7)11)6-4-9(6)12/h2*1-3,6,9H,4,12H2/t2*6-,9+/m10/s1
InChIKeyUKZWZGLOIBMRMX-DBLGBMPJSA-N
XLogP3.56
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-difluorophenyl)-2-methylcyclobutan-1-amine
CID 81414919
(1R)-2-(4-fluoro-3-methylphenyl)cyclopropan-1-amine
CID 70211695
[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]methanamine
CID 94556780
3-[[(1S,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]cyclobutan-1-amine
CID 134365408
(2S)-2-hydroxy-2-phenylacetic acid;trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine
CID 127255943
trans-(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropan-1-amine
CID 138987328
trans-(1R,2S)-2-(4-chlorophenyl)cyclopropan-1-amine
CID 39236206
1-N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]cyclobutane-1,3-diamine
CID 134359515
cis-(1R,2S)-2-(3,4-difluorophenyl)cyclopropane-1-carboxamide
CID 124562405
1-[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-N-methylmethanamine
CID 94558228
cis-(1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carbaldehyde
CID 95994342
2-(3,4-difluorophenyl)-N-methylcyclopropan-1-amine
CID 22736783

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine?
The IUPAC name of trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine (CID 154925657) is trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine.
What is the SMILES notation for trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine?
The canonical SMILES for trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine is N[C@@H]1C[C@H]1c1ccc(F)c(F)c1.N[C@H]1C[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine?
The InChIKey is UKZWZGLOIBMRMX-DBLGBMPJSA-N. The full InChI is InChI=1S/2C9H9F2N/c2*10-7-2-1-5(3-8(7)11)6-4-9(6)12/h2*1-3,6,9H,4,12H2/t2*6-,9+/m10/s1.
What are the key properties of trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine?
trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine has a molecular weight of 338.35 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-(3,4-difluorophenyl)cyclopropan-1-amine;trans-(1R,2S)-2-(3,4-difluorophenyl)cyclopropan-1-amine is sourced from PubChem (CID 154925657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).