trans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine

C10H13F2N — CID 163713598

IUPACtrans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine
SMILESCC1([C@@H]2C[C@H]2N)C=C(F)C(F)=CC1
InChIInChI=1S/C10H13F2N/c1-10(6-4-9(6)13)3-2-7(11)8(12)5-10/h2,5-6,9H,3-4,13H2,1H3/t6-,9-,10?/m1/s1
InChIKeyKLKCDMVFWDQHSD-XICVRBRMSA-N
MW185.22 g/mol
LogP2.45
Rot. Bonds1

About trans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine

trans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine (PubChem CID 163713598) has the molecular formula C10H13F2N and a molecular weight of 185.22 g/mol. Its IUPAC name is trans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine
PubChem CID163713598
Molecular FormulaC10H13F2N
Molecular Weight185.22 g/mol
Exact Mass185.10
IUPAC Nametrans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine
SMILESCC1([C@@H]2C[C@H]2N)C=C(F)C(F)=CC1
InChIInChI=1S/C10H13F2N/c1-10(6-4-9(6)13)3-2-7(11)8(12)5-10/h2,5-6,9H,3-4,13H2,1H3/t6-,9-,10?/m1/s1
InChIKeyKLKCDMVFWDQHSD-XICVRBRMSA-N
XLogP2.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine?
The IUPAC name of trans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine (CID 163713598) is trans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine?
The canonical SMILES for trans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine is CC1([C@@H]2C[C@H]2N)C=C(F)C(F)=CC1.
What is the InChIKey of trans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine?
The InChIKey is KLKCDMVFWDQHSD-XICVRBRMSA-N. The full InChI is InChI=1S/C10H13F2N/c1-10(6-4-9(6)13)3-2-7(11)8(12)5-10/h2,5-6,9H,3-4,13H2,1H3/t6-,9-,10?/m1/s1.
What are the key properties of trans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine?
trans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine has a molecular weight of 185.22 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(3,4-difluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropan-1-amine is sourced from PubChem (CID 163713598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).