cis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine

C9H11F2N — CID 118618036

IUPACcis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine
SMILESN[C@@H]1C[C@H]1C1C=C(F)C(F)=CC1
InChIInChI=1S/C9H11F2N/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h2-3,5-6,9H,1,4,12H2/t5?,6-,9+/m0/s1
InChIKeyADWKJGQXQRLPAV-QFBIRUJASA-N
MW171.19 g/mol
LogP2.06
Rot. Bonds1

About cis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine

cis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine (PubChem CID 118618036) has the molecular formula C9H11F2N and a molecular weight of 171.19 g/mol. Its IUPAC name is cis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine.

Molecular Properties

Compound Namecis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine
PubChem CID118618036
Molecular FormulaC9H11F2N
Molecular Weight171.19 g/mol
Exact Mass171.09
IUPAC Namecis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine
SMILESN[C@@H]1C[C@H]1C1C=C(F)C(F)=CC1
InChIInChI=1S/C9H11F2N/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h2-3,5-6,9H,1,4,12H2/t5?,6-,9+/m0/s1
InChIKeyADWKJGQXQRLPAV-QFBIRUJASA-N
XLogP2.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine?
The IUPAC name of cis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine (CID 118618036) is cis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine.
What is the SMILES notation for cis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine?
The canonical SMILES for cis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine is N[C@@H]1C[C@H]1C1C=C(F)C(F)=CC1.
What is the InChIKey of cis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine?
The InChIKey is ADWKJGQXQRLPAV-QFBIRUJASA-N. The full InChI is InChI=1S/C9H11F2N/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h2-3,5-6,9H,1,4,12H2/t5?,6-,9+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine?
cis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine has a molecular weight of 171.19 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(3,4-difluorocyclohexa-2,4-dien-1-yl)cyclopropan-1-amine is sourced from PubChem (CID 118618036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).